Quantum Theory Project

• Nov 29, 2011
  Between October 17 and November 18, the computing services were transitioned to a divided model where different organization provide different services. On Wednesday November 23, all QTP servers were turned off. After the transition most users were be able to work as they have been for some time. Full details on how to use the new services can be found here.

 

• Oct 12, 2011
  Dr. Roitberg, professor in the chemistry department (CLAS) and researcher at the Quantum theory project, was awarded the Raices Prize on October 6th, in a ceremony held in Buenos Aires, Argentina.

The minister of Science, Technology and Productive Innovation, Dr. Lino Bara�ao, presented the award to Dr. Roitberg. The Raices prize (Roots in Spanish) is given to Distinguished Argentinian scientists living abroad that have collaborated with local scientists and promoted extend links and strengthened the scientific and technological capabilities of the country.

In awarding the prize to Dr. Roitberg, the minister highlighted his joint research projects with Argentinian Researchers, his co-mentoring of graduate students, and the NSF-funded project by which Argentinian and US laboratories exchange undergraduate students to research experiences.

A press release in Spanish) can be found at: http://www.mincyt.gov.ar/noticias/noticias_detalles.php?id_noticia=289

 

• Jun 1, 2011
  Prof. Rod Bartlett received an honorary Doctor of Science degree from Millsaps College, his undergraduate Institution, in May 2011.

 

• Apr 21, 2011
  Prof Kennie Merz is named UF Research Founadation Professor for 2011.
  The University of Florida Research Foundation has named 33 faculty members as UFRF Professors for 2011-2014.

 

• Feb 10, 2011
  The paper submitetd by Brett. Dunlap, Notker Rosch, and Sam Trickey to the special volume in Mol. Phys. with the title “Variational Fitting Methods for Electronic Structure Calculations” was selected by NRL to receive an award at the 2010 Annual Research Publications Award Dinner (ARPAD) on Friday March 25, 2011. The paper is a review on work that was performed decades ago while Dunlap was a postdoc at QTP. The reference to the volume/paper is Molecular Physics, special volume “Electrons, Molecules, Solids, and Biosystems: Fifty Years of the Quantum Theory Project”, 108(21) 3167-3180 (2010).

 

• Jan 12, 2011
  Prof. Nigel Richards has been named fellow of the American Association for the Advancement of Science in Chemistry for research in enzymology and biochemistry.

 

• Jan 12, 2011
  Prof. Simon Phillpot has been named fellow of the American Association for the Advancement of Science in Physics for research using computational methods to address issues of materials structure and properties.

 

• Jan 3, 2011
  Mona Minkara is a legally blind first-year graduate student in Chemistry who joined QTP in the Fall of 2010 to work with Profs. Merz and Roitberg. Today’s Gainesville Sun has an article featuring her. It is called “Blind UF Grad student determined to succeed”.

• Dec 10, 2010 Ben Hall Physics and QTP graduate student working with Prof. J. Sabin recieved the Bomsted Teaching Award.

 

• Dec 8, 2010 Prof. Rod Bartlett presented the Pitzer Lecture at Ohio State Unievrsity on Nov 17.

 

• Oct 1, 2010 Prof. Rod Bartlett has been awarded the Southern Chemist Awrd by the Memphis section of the ACS.

 

• Sep 1, 2010 David Micha has received a new NSF grant starting this July on “Dissipative quantum dynamics and response of adsorbates on solid surfaces”

 

• Aug 23, 2010 INTERPLAY OF ELECTRONIC STRUCTURE THEORY AND EXPERIMENT
  A Symposium in Honor of John R. Sabin
  Sandbjerg Estate, Denmark, July 9 ? 11, 2010.
  Jack Sabin, Professor of Physics and Chemistry at UF and Adjungeret Professor at the University of Southern Denmark, was honored for his service and scholarship in celebration of his 70th birthday by friends and collaborators for three days of science, remembrance, and fellowship. The event was hosted by Jens Oddershede, President of Southern Denmark University and long term collaborator of Jack, at a remarkable bayside estate in southern Denmark. It was sponsored by QTP, the Department of Physics, UF, and by the University of Southern Denmark. Among the 20 invited speakers were three from UF, Yngve Ohrn, Frank Harris, and Jim Dufty.

During his joint appointments at UF (40 years) and at Southern Denmark University (20 years), Jack has remarkable accomplishments in research at the interfaces of theoretical physics and chemistry, and as an administrator in many capacities (Chair, Dean, Director). During the banquet he was presented with a plaque from the International Journal of Quantum Chemistry for his exceptional service as Editor of IJQC and of Advances in Quantum Chemistry. But that which his colleagues mentioned most in their remarks is his outstanding quality as a self-less, honorable, and humorous friend and collaborator.

View symposium site here.

 

• June 29, 2010 Kennie Merz has been named Fellow of the American Chemical Society.

 

• June 17, 2010 Rod Bartlett receives the medal and certificate for the S. F. Boys – A. Rahman Award for 2009-2010 at the RSC Faraday Division Awards Symposium held in May 2010 at the University of Nottingham.In the picture (l-r): Prof. Mike Ashfold (Pres of Faraday Council), Prof. David Manolopoulos (Chemical Dynamics Award), Rod, Prof. Gerard Meijer (Bourke Award), Prof. Andrew Orr-Ewing (Tilden Prize)

 

 

• June 1, 2010 News in the group of Hai-Ping Cheng:Dmitri Kilin has joined the group on the project: Optical excitation and electron dynamics at Si/SiO2 interfaceXiang-Guo Li went to Oak Ridge National Laboratory to work with Dr. Xiangguang Zhange for the summer, on the project: Transport Theory and Scattering Method.

Iek-Heng Chu is going to Lawrence Berckely National Lab to work with Dr. Lin-Wang Wang for the summer, on the project: First-Principles theory and methods for photovoltaic system.

• May 12, 2010 The recipients of the 2009 Crow-Stasch awards for an excellent publication.Xiao He
  Advisor: Prof. Merz
  Conformational variability of benzamidinium-based inhibitors, Journal of the American Chemical Society.Megan Meyer
  Advisor: Prof. Richards
  A critical electrostatic interaction mediates inhibitor recognition by human asparagines synthetase, Bioorganic & Medicinal Chemistry.

 

• Apr 8, 2010 Prof. Hai-Ping Cheng has been selected to receive a University of Florida Research Foundation (UFRF) Professorship award. This includes a 3-year salary bump together with some research funds, and is given to recognize faculty who have established a distinguished record of research and scholarship.

 

• Apr 1, 2010 Michael Mavros, an undergraduate Chemistry students doing supervised research in David Micha’s group, has been awarded a prestigious Goldwater Scholarship. This is an award given by the national government to about 100 aspiring undergraduate scientists each year.

 

• Mar 26, 2010 Jack Sabin is reaching the age of 70, and although he is not retiring from active service either at Florida or in Denmark, we are organizing a celebration of this long-awaited event.The portion of the celebration that will take place outside the University of Florida will be a two-day symposium at the Sandbjerg Estate (a conference center operated by Aarhus University in Denmark). The dates are July 9-11, 2010. We expect the program to be broad, reflecting the diversity of Jack’s research and other interests. An announcement of the Symposium has been posted to the website and we encourage you to go there to learn more about the plans. Since Jack has many friends and the capacity of the Sandbjerg Estate is finite, we must reserve space for participants in the order in which they make a preliminary indication of interest in attending. The place to sign up is on the Preliminary Registration page of the Symposium web site.If the web site does not answer all your questions, feel free to contact any member of the organizing committee (email addresses listed on the site).

 

• Mar 16, 2010
  Michael Stavros an undergraduate in Chemistry who is being mentored by Dr. Micha has received full funding for his project from the University Scholars Program.

 

• Mar 13, 2010
  David Masiello who obtained his PhD from QTP/UF with Dr. Ohrn in 2005 will start this Summer as assistant professor in the Department of Chemistry at the University of Washington in Seattle.

 

• Mar 3, 2010
  Lex Kemper in Hai-Ping Cheng’s group obtained CLAS thesis dissertation award. He is expected to graduate in the Spring of 2010. He has received a postdoctoral offer to work with Professor Thomas P. Devereaux at SLAC National Accelerator Laboratory and Stanford University.

 

• Mar 3, 2010
  Victor Albert presented a paper entitled “Highly Compact Exponentially Correlated (EC) Wavefunctions for the Lithium Atom” at the 11th annual Undergraduate Research Symposium on 1 Match, 2010.

 

• Jan 28, 2010
  Victor Albert’s submission Roads of Graphene received Honorable Mention in the Elegance of Science Art Contest.The artwork, along with the other winning pieces, was presented at the Elegance of Science Reception and Awards Ceremony on February 25th. in the Marston Science Library.

 

• Jan 28, 2010
  Xiao He will defend his PhD thesis on
  February 11, 2010 at 3:00 pm in room 2228.The title is “Linear-scaling methodology in large-scale ab initio electronic structure calculations and applications in biological studies”

 

• Article Title:
  ACS Award For Computers In Chemical & Pharmaceutical Research
  Published:
  January 4, 2010 Volume 88, Number 1 p. 33
  Article Location:
  http://pubs.acs.org/cen/email/html/8801awards6.html
  From Chemical & Engineering News http://www.cen-online.org A service of the American Chemical Society.
  PROFESSOR MERZ WINS THE ACS AWARD FOR COMPUTERS IN CHEMICAL & PHARMACEUTICAL RESEARCH
  Professor kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems. This highly prestigious international award sponsored by ACS is given to an individual “without regard to age or nationality for outstanding achievement in the use of computers in research, development, or education in the chemical and biological sciences”.
  The past recipients of this award include nine National Academy members and one Nobel Laureate.
  Professor Merz is Colonel Allan R. and Margaret G. Crow Term Professor and also Director of Quantum Theory Project. Prior to this award, Professor Merz was selected as a Fellow of the American Association for the Advancement of Science, a John Simon Guggenheim Fellow, Office of Naval Research Young Investigator, and the recipient of the National Institute of Health FIRST Award. He also serves in government agency panels and editorial boards of a number of scientific journals.

• November 12, 2009
  To celebrate the 50th Sanibel Symposium a poster competition was organized. Art students have created some beautiful posters. The winner is Amanda Humphreys.

 

• November 5, 2009
  Lex Kemper (Physics, Cheng group) has won the McLaughlin Dissertation Fellowship for Spring 2009. This award is given to 4 CLAS graduate students who are in the stage of writing their thesis.

 

• November 3, 2009
  Murat Keceli (Physics, Hirata group) receives a Poster Prize from the 18th Conference on Current Trends in Computational Chemistry for his work on theoretical studies on anharmonic lattice vibrations in polymers.

 

• November 3, 2009
  Prof. So Hirata has been appointed as a member of Advisory Board of Physical Chemistry Chemical Physics published by Royal Society of Chemistry beginning in January 2010.

 

• October 15, 2009
  Prof. Manoj Mishra (PhD from UF with Prof. Ohrn in 1981) has been appointed as President of Lucknow University in India.

 

• October 1, 2009
  One of the figures in the paper Effects of cobalt doping and three-dimensionality in BaFe₂As₂ A.F. Kemper, C. Cao, P.J. Hirschfeld, and H.-P. Cheng was selected to be featured in the ‘Kaleidoscope Images’ section of PRB, which is a set of images that are shown on the front page of Physical Review B and on the PRB web site.

 

• October 1, 2009
  From the Florida Section of the ACS newsletter
  Victor Albert, undergraduate working with Sabin and Harris won 2nd place in the poster competition for undergrads.
  Pansy Patel, a graduate student visiting QTP and working with Roitberg this summer, won 1st place in the graduate competition.

 

• September 15, 2009
  From the American Chemical Society:
  PROFESSOR MERZ WINS THE ACS AWARD FOR COMPUTERS IN CHEMICAL & PHARMACEUTICAL RESEARCH
  Professor kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems. This highly prestigious international award sponsored by ACS is given to an individual “without regard to age or nationality for outstanding achievement in the use of computers in research, development, or education in the chemical and biological sciences”.
  The past recipients of this award include nine National Academy members and one Nobel Laureate.
  Professor Merz is Colonel Allan R. and Margaret G. Crow Term Professor and also Director of Quantum Theory Project. Prior to this award, Professor Merz was selected as a Fellow of the American Association for the Advancement of Science, a John Simon Guggenheim Fellow, Office of Naval Research Young Investigator, and the recipient of the National Institute of Health FIRST Award. He also serves in government agency panels and editorial boards of a number of scientific journals.

 

• September 15, 2009
  Jessica Ramirez, who is doing undergraduate Senior Research with David Micha, was awarded a “Best Poster” by the Chemistry Division of the Los Alamos National Lab, at its Summer student symposium, during her stay at the Lab for this past Summer study program. Her work related to the electronic structure and properties of functionalized semiconductor nanotubes and surfaces.

 

• September 8, 2009
  Graduate student, Toru Shiozaki (officially with Univ Tokyo but he is a visiting scholar at UF for a few years now), is the winner of the 2009 ACS Graduate Student Award in Computational Chemistry.

 

• July 26, 2009
  A new network infrastructure has been installed in the New Physics Building.

 

• July 1, 2009
  Prof David Micha received a long term visiting fellowship from the Institute for Mathematics and its Applications of the University of Minnesota, and worked there during the month of May on theoretical aspects of quantum dissipative dynamics for many-atom systems. He also participated at a workshop on molecular dynamics and gave a talk at the Chemistry Department.

 

• June 1, 2009
  Prof. Kennie Merz is Visiting Professor at the Ecole Polytechnique for the summer of 2009.

 

• June 1, 2009
  
  Prof. Rod Bartlett presents the Lowdin lecture at the University of Uppsala on June 12, 2009.
  

 

• May 21, 2009
  Prof. Rod Bartlett received the S F Boys-A Rahman Award for “pioneering development and applications of the coupled-cluster theory of quantum chemistry” from the Royal Academy of Chemistry of the United Kingdom.

 

• May 19, 2009
  Prof. So Hirata has been promoted to Associate Professor and has received tenure.

 

• May 19, 2009
  Prof. Adrian Roitberg received tenure; he was promoted to the rank of Associate Professor in 2004.

 

• Professor So Hirata receives Camille Dreyfus Teacher-Scholar Award.
  Assistant Professor So Hirata is a recipient of the Camille Dreyfus Teacher-Scholar Award, a prestigious award given to talented young faculty in chemical sciences with the promise of continuing outstanding contributions to both research and teaching. The award provides an unrestricted research grant of $75,000 in support of Hirata’s research on the developments and applications of predictive electronic and vibrational many-body methods for molecules and macromolecules. Hirata joined the University of Florida faculty in 2004. His research has also been supported by the U.S. Department of Energy, U.S. National Science Foundation, and the American Chemical Society Petroleum Research Fund.

 

• Professor Kenneth Merz named Colonel Allan R. and Margeret G. Crow Term Professor
  Professor Kenneth Merz is named Colonel Allan R. and Margeret G. Crow Term Professor for the year 2009-2010 in the College of Liberal Arts and Sciences in recognition of demontrated excellence in scholarship, teaching, and service.

 

• Professor Rodney Bartlett named University of Florida Research Foundation Term Professor

 

• After long preparation the change in the network infrastructure in the New Physics building with associated change in the telephone system to VoIP (Coice over Internet Protocol) will happen during the month of June 2009.

 

• Rod Bartlett, So Hirata, and Erik Deumens speak in the Advancing Computational Chemistry through High-Performance Computing: From the Workstation to Petascale and Beyond: Michael Dewar Memorial Symposium in the 2009 ACS March meeting in Salt Lake City.

 

• Yilin Meng, graduate student in Adrian Roitberg’s group, received the Fall 2009 ACS/CCG Excellence Graduate Student Travel Award from the COMP group of the American Chemical Society at the ACS March Meeting March 22-26, 2009 in Salt Lake City, Utah.

 

• Mehrnoosh Arrar, undergraduate student doing research with Adrian Roitberg, received a 2009 Goldwater Scholarship

 

• Chao Cao, recent PhD graduate from QTP, received the Nicholas Metropolis Award for Outstanding PhD Thesis in Computational Physics for his thesis done under the guidance of Hai-PingCheng.

 

• In February, Rod Bartlett visited the New Zealand Institute of Advanced Studies and lectured during his three-week stay. He is a member of the Advisory Board.

 

• QTP presents the 2009 L�wdin Lecture Series
  This year’s Löwdin lecturer is Professor Martin Head-Gordon from the University of California, Berkeley, visiting from Jan 20 through Jan 23, 2009. He will present two lectures as part of his visit.

 

• So Hirata recieves NSF CAREER award
  Assistant Professor So Hirata has received funding from National Science Foundation’s most prestigious award for junior faculty, the NSF Faculty Early Career Development (CAREER) Award. The CAREER teacher-scholars are selected on the basis of creative, career-development plans that will effectively integrate research and education within the context of the mission of their institution. Hirata joined the University of Florida faculty in 2004. His research has also been supported by the U.S. Department of Energy and American Chemical Society Petroleum Research Fund.

 

 

• Adrian Roitberg’s work, “Pathways to Prevention”, was recently featured in Access, a publication from the University of Illinois.

 

• Chao Cao doctoral student with Prof. Cheng, has received the 2009 Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics This award is organized by the APS and the award will be presented at the 2009 March Meeting of the American Physical Society. See the announcement on the APS website for more details

• The new, parallel implementation of Coupled Cluster theory in ACES III is now available for download from the web. Check out the QTP Software page for software created and maintained by QTP faculty and their reseach groups.

 

• The World Association of Theoretical and Computational Chemists (WATOC) has awarded the 2008 Schrodinger Medal to Rod Bartlett. This is the WATOC prize for an outstanding senior theoretical/computational chemist. The selection is the result of a secret ballot of the entire WATOC Board and is highly competitive.

He presented a plenary lecture “Coupled-Cluster Theory in Quantum Chemistry: The Emergence of a new Paradigm.”

The WATOC Medals for 2006, 2007 and 2008 were presented at the WATOC 2008 World Congress to be held in Sydney, Australia from September 9-14, 2008.

 

• Recent Ph.D.’s in QTP: Chao Cao, Ozlem Demir, Goergios Leonis, Andrew Taube.

 

• Sam Trickey taught a five-day, 10 lecture, Short Course on Density Functional Theory and Applications, on the invitation of the Physics Dept. at Michigan Technological University, Sept. 15-19. About 15 graduate students and postdocs and a couple of faculty attended.

 

• Erik Deuemns gave the annual state of QTP talk on September 3, 2008.

 

• Mike Weaver, post-doctoral research associate with Prof. Kennie Merz, has been awarded the prestgeous NIH Research Fellowship award, which is a $100K research grant for two years (1F32GM079968-01A2) for his project with title “Structrue and Function of Iron-Sulfur Clusters”.

 

• Professor So Hirata (Department of Chemistry and Department of Physics, Quantum Theory Project and the Center for Macromolecular Science and Engineering) has been selected to receive the 2008 Annual Medal of the International Academy of Quantum Molecular Science. The citation to accompany the Medal reads “for theory and algorithm developments in electron correlated methods for molecules and extended systems.”

The Academy is an international learned society founded in 1967 in Menton, France, in auspices of Louis de Broglie and consists of 129 members who are renowned leaders of the broad field of quantum chemistry including 10 Nobel Laureates.

It awards an Annual Medal to a scientist of any nationality with age 40 or younger who has distinguished himself or herself for a pioneering contribution to the field.

The award ceremony will take place in the 13th International Congress of Quantum Chemistry held in Helsinki, Finland, in June, 2009.

Professor Hirata’s research has been supported financially by University of Florida and the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

 

• QTP was very well represented at the Symposium on 50 Years of Coupled-cluster Theory, at the Institute of Nuclear Theory, Univ of Washington, Seattle. Rod Bartlett was the principal organizer of the symposium (and the five week workshop) while So Hirata, Henk Monkhorst, Monika Musial, and Andrew Taube all participated. In addition Joe Paldus and Jiri Cizek were among the honorees along with Hermann Kuemmel. Long time QTP visitor Leszek Meissner was also present. From nuclear physics, atomic physics, and quantum chemistry there are about 60 people involved in the workshop, forty of whom were at the symposium.

Henk Monkhorst gave an invited talk about his idea to go beyond the Born-Oppenheimer approximation for molecules with the coupled cluster method. Since the talk he has been in touch with people who are implementing the approach.

During this time Rod Bartlett also was asked to speak at the UNEDF (Universal Nuclear Energy Density Functional) meeitng in Pack Forrest, two hrs outside Seattle. about ab initio DFT.

 

• Muneaki Kamiya, a former postdoctoral researcher of Hirata group, has been appointed Assistant Professor at Gifu University, Japan.

 

• Toru Shiozaki (a visiting graduate student in Hirata group) is a recipient of a prestigious JSPS (Japan Society for the Promotion of Science) Fellowship for Young Scientists.His M.Sc. Thesis has received an *award from the Department of Applied Chemistry, The University of Tokyo.

 

• So Hirata received the HewLett-Packard Award for outstanding faculty from the computational division of the American Chemical Society in the annual meeting in New Orleans held in April 2008.

 

 

 

• The session of Monday April 7 in the symposium on “Theoretical Spectroscopy” at the national ACS meeting in New Orleans, will be held in honor of Rod Bartlett. Current group members, Ajith Perera, Andrew Taube, and Tom Hughes will speak, along with former group members, Juergen Gauss, John Stanton, and Marcel Nooijen, plus friends Josef Michl, Fritz Schaefer, Daniel Crawford, and Gustavo Scuseria. So Hirata is one of the chairs and a co-organizer of the event. There will also be a dinner that night in Rod’s honor, and for the invited speakers at the Symposium. If you would like to attend the latter, please contact So Hirata.

 

• Lex Kemper has received a fellowship to attend a 2008 summer school on Numerical Methods for Correlated Electronic Systems at Universite de Sherbrooke in Canada. Furthermore, he attended (and got funding from CLAS for) the APS March meeting 2008, where he presented a poster and gave a talk. Last summer, he got a fellowship to attend a summer school on the Theory of Superconductivity in Corsica, France.

 

• Chun Zhang, a former student in Hai-Ping Cheng’s group, has received an offer as an assistant professor of physics and chemistry in the National University of Singapore. He has decided to accept the offer.

 

• Victor Albert, undergraduate Physics Major student working with Jack Sabin and Frank Harris has won the Goldwater Fellowship.

 

• Jesicca Ramirez, doing undergraduate research at QTP with Prof. David Micha, is one of three UF Chemistry Undergraduates recently named University Scholars. The University Scholars Program is designed to introduce undergraduate students to the exciting world of academic research. Jessica will spend the coming Summer conducting research on new materials for solar energy capture and conversion, using methods of computational chemistry.

 

• Andrew Taube received the 2008 John Von Neumann Postdoctoral Research Fellowship in Computational Science from the Sandia National Laboratories

 

• The Camille and Henry Dreyfus Foundation has selected David Micha for an award within its Senior Scientist Mentor Program, stating that it is “based in part on your distinguished research and pedagogical career accomplishments and your commitment to advising and mentoring undergraduate student participants”. The award includes $ 20,000 to cover expenses of the mentored students for two years.

 

• Mao-Hua Du, Ph. D. student of Hai-Ping Cheng is a stuff scientist in Oak Ridge National Laboratory

 

• Yao He, postdoctoral associate with Hai-Ping Cheng, is a full professor of Physics Department, Yunan University, China

 

• The QTP website started 2008 with a new look that conforms to the UF and CLAS guidelines.

 

• The QTP website started 2008 with a new look that conforms to the UF and CLAS guidelines.

• Victor Albert, undergraduate student working with Jack Sabin and Frank Harris received the “Emerging Scholar Award” from Phi Kappa Phi.

 

• The 16th Conference on Theoretical and Computational Chemistry was held Nov 2-4 in Jackson, MS with 200 attendees. Rod Bartlett was honored plenary speaker. There were contributions from QTP graduate students Andrew Taube, Josh MClellan, Prakash Verma, Tom Hughes, and Tom Watson. Former QTP members who participated included Steve Gwaltney, David Magers, and John Watts. It had the first second generation posters as David Watts was a co-author of John and Ming-Ju and both Andrew and Brandodn Magers presented papers with David.

 

• Toru Shiozaki (Hirata group) Grid-based Hartree-Fock and second-order M�ller�Plesset perturbation methods for atoms and polyatomic molecules is a winner of Best Poster Award of 3rd Asian Pacific Conference of Theoretical and Computational Chemistry.

 

• Christina Crecca received the Chemical Computing Group Excellence award allowing her to attend the August 2007 ACS meeting in Boston. The award was created to stimulate graduate student participation in COMP division activities. In addition to a monetary prize, our group received a copy of CCG’s MOE (Molecular Operating Environment) software with a one-year license.

 

• Jessica Ramirez, a Chemistry Major working with David Micha, has been awarded a Chemical Physics Scholarship to do undergraduate research. She is studying methods of electronic structure for molecules and will work on applications to surface bonding and spectra.

 

• Andrew Leathers, a PhD student with David Micha, has been awarded an NSF travel stipend administered by the Computational Materials Center of the University of Illinois, to participate at the Paris, France, upcoming workshop on Energy Flow Dynamics in Biomaterials. Andrew will present a poster on the calculation of density matrices for photoexcited many-atom systems.

 

• Adrian Roitberg was awarded the spring 2006 Howard Hughes Medical Institute Distinguished Mentor Award. This award includes a cash award spread over two years that can be used to cover expenses to advance his research efforts or as a salary payment.

 

• It is now possible to donate to the QTP endowments using the online service from the University of Florida Foundation. This site lists
  • IBM Sanibel Symposium Endowment
  • Lowdin Memorial fund
  • Quantum Theory Project Fund

 

• The World Association of Theoretical and Computational Chemists (WATOC) has awarded the 2008 Schrodinger Medal to Rod Bartlett. This is the WATOC prize for an outstanding senior theoretical/computational chemist. The selection is the result of a secret ballot of the entire WATOC Board and is highly competitive.

It is intended that the WATOC Medals for 2006, 2007 and 2008 will all be presented at the WATOC 2008 World Congress to be held in Sydney, Australia from September 9-14, 2008.

 

• At the Chicago ACS meeting Mar 26-30, 2007, Rod Bartlett received the ACS Award in Theoretical Chemistry. The awards lecture entitled, “Coupled-cluster theory in quantum chemistry: The emergence of a new paradigm, ” was presented on March 28. Attending the Awards banquet were Andrew Taube, Josh McClellan, Tom Hughes, and Ajith Perera, members of Prof. Bartlett’s group, and So Hirata.

• Duane Williams has been awarded the 2006 Florida/Georgia Louis Stokes Alliance for Minority Participation Fellowship.

 

• Professor Rodney J. Bartlett, Graduate Research Professor of Chemistry and Physics, Quantum Theory Project, has been selected as the recipient of the ACS Award in Theoretical Chemistry in 2007 sponsored by IBM Corporation.

This is one of the most prestigious international awards in the field and given to a scientist of any nationality or age who has accomplished innovative research in theoretical chemistry that either advances theoretical methodology or contributes to new discoveries about chemical systems.

Professor Bartlett has been both a pioneer of rigorous many-body methods for electron correlation and a main thrust that brought them into today’s central computational tool for accurate electronic structure prediction, the latter through the continuous refinement of theory and computational algorithms and also by carrying out important applications, which often led to discoveries of new chemical principles and species. It is now widely agreed that the many-body methods that Professor Bartlett has been instrumental in establishing offer the most predictive, generally applicable approaches in the field.

Professor Bartlett will be honored in an award ceremony held during the 233rd National ACS meeting in Chicago, March 25-29. The past recipients of the award, listed below, include 10 National Academy members and 2 Nobel Laureates.

• 1993 Martin Karplus
• 1994 William H. Miller
• 1995 Bruce J. Berne
• 1996 David Chandler
• 1997 Rudolph A. Marcus
• 1998 John A. Pople
• 1999 Benjamin Widom
• 2000 Ernest R. Davidson
• 2001 Michele Parrinello
• 2002 Klaus Ruedenberg
• 2003 Henry F. Schaefer III
• 2004 John C. Tully
• 2005 Eric J. Heller
• 2006 Hans C. Andersen

 

• Bryan Opt’Holt had his PhD defense on Thursday, Sept. 21 on “Computation Studies of the Structure and Function of Metalloenzymes and the Performance of Density Functional Methods.”

 

 

 

 

• Alex Pacheco had his PhD defense on “First Principles Dynamics of Transient Ligh Absorption and Emission of Alkali Atoms Interacting with Rare Gas Atoms.”

 

 

 

 

• Dr. Adrian Roitberg was awarded a Fulbright Fellowship to spend 3 months in Argentina. He will be collaborating with a group at the University of Buenos Aires on the study of enzymes related to Chagas’ disease, a neglected endemic disease affecting 18 million people in South and Central America. He will also teach a course on molecular modeling in biomolecules and visit a number of other universities to present his research.

TWO QTP FACULTY AMONG THOSE NAMED to REPRESENT the NEW GENERATION OF THEORETICAL CHEMISTS

So Hirata and Adrian Roitberg have been named, along with 33 other young scientists, to “represent the voice of a new generation of theoretical chemists,” according to Christopher J. Cramer, Editor and Donald G. Truhlar, Chief Advisory Editor of Theoretical Chemistry Accounts. Nominations were gathered from 31 senior leaders in the field and the nominees were invited to participate in “a special issue of Theoretical Chemistry Accounts …entitled “New Perspectives in Theoretical Chemistry”.

 

• Dr. Erik Deumens has been appointed as the first Director of the High Performance Computing Center (HPCC). Erik will also continue to be the Director for Computing for the Quantum Theory Project (QTP) where he is responsible for operating the computing environment at QTP. Since 1994, he has been involved in the development of a high performance, portable, parallel software library for quantum chemical integrals, called QTIP as testing ground for research and teaching of high quality software engineering. He also lectures on High Performance Computing Topics covering all issues involved in programming for scientific computing: including architecture of modern CPU’s and parallel computers, object oriented design, correct programming, debugging and performance analysis, message passing programming, and thread programming. Erik received his Ph.D. in Physics in 1982 and his DSc in 1984 from the University of Brussels. Erik holds a Scientist faculty line in the departments of Chemistry and Physics and has been at the University of Florida since 1990.

 

• QTP Faculty Members elected as APS Fellow.Each new fellow is elected after careful and competitive review and recommendation by a fellowship committee on the unit level, additional review by the APS Fellowship Committee and final approval by the full APS Council. Only 0.5% of the total APS membership is selected for Fellowship in the Society each year.Hai-Ping Cheng (APS Division of Computational Physics) For insights from pioneer nanoscale simulations, notably on cluster phase transitions, surface melting, and nanocrystal-surface interactions, especially the interplay between structure and dynamics and between structure and conductance. Members of QTP that are APS Fellows
  • Rod Bartlett
  • Hai-Ping Cheng
  • Frank Harris
  • Jeff Krause
  • David Micha
  • Henk Monkhorst
  • Yngve Öhrn
  • Jack Sabin
  • Sam Trickey

* View bios for faculty members here.

• We are approaching the end of an important year in the life of QTP. We have a new faculty member, Kennie Merz, who joined us as Professor this Fall. In other faculty maters, Hai-Ping Cheng was promoted to Professor, and Sam Trickey retired and became Professor Emeritus (not to worry, Sam remains active in his research!). This fall we had a fine symposium celebrating Sam’s scientific accomplishments. The 2006 Sanibel Symposium will once again be on the beach, on St. Simons Island. The 3rd Löwdin Lectures were held this spring, with Mark Ratner as speaker.

 

• Dr. Erik Deumens has been appointed as the first Director of the High Performance Computing (HPC). Erik will also continue to be the Director for Computing for the Quantum Theory Project (QTP) where he is responsible for operating the computing environment at QTP. Since 1994, he has been involved in the development of a high performance, portable, parallel software library for quantum chemical integrals, called QTIP as testing ground for research and teaching of high quality software engineering. He also lectures on High Performance Computing Topics covering all issues involved in programming for scientific computing: including architecture of modern CPU’s and parallel computers, object oriented design, correct programming, debugging and performance analysis, message passing programming, and thread programming. Erik received his Ph.D. in Physics in 1982 and his DSc in 1984 from the University of Brussels. Erik holds a Scientist faculty line in the departments of Chemistry and Physand has been at the University of Florida since 1990.

 

• • Sanibel Participants and/or Former QTPers Displaced by Katrina
    Bill Adams  – safe, visiting family in New JerseyEd Boudreaux – we do not knowSteve Gwaltney – safe, at homeDavid Magers – safe, at homeBill Parkinson – we do not knowJohn Perdew – safe, temporarily relocated to Gus Scuseria’s group at RicePeter Pollitzer and Jane Murray – safe and travelingJohn Watts – safe, at homeFrank Hagelberg – we do not know

 

• Mr. Igor Schweigert, is winner of a Dow Research Award. These awards are made annually to recognize excellence in research among our upper level graduate students. As a 2005 recipient, Igor will receive a check for $500 and have his name placed on a departmental plaque.

 

 

 

• UF professor Frank Harris has been named a fellow of the American Physical Society. Harris was elected for his original research and innovative contributions in the application of physics to science and technology.Frank Harris is a member of UF’s Quantum Theory Project, a group of researchers based in the chemistry and physics departments. He was honored for his contributions over a 50-year period for developing methods of electronic structure computation for atoms, molecules and solids. Harris came to UF as an Adjunct Professor of Chemistry in 1998 after teaching chemistry and physics at the University of Utah for 35 years.Seven of the twelve Quantum Theory Project faculty are fellows. No more than one half of one percent of the society’s total membership is selected for fellowship status each year.The American Physical Society was founded in 1899 when 36 physicists gathered at Columbia University and proclaimed the mission of the new society to advance and diffuse the knowledge of physics. The fellowship program was created to recognize members who may have made advances in knowledge through original research and publication.

 

• Ph.D. awards:
  

  DAY: July 13, 2005 PLACE: NPB 2205 TIME: 11:30 AM	Speaker: Igor Schweigert Title: Ab initio Density Functional Theory
  DAY: July 18, 2005 PLACE: NPB 2205 TIME: 3:15 PM	Speaker: Wiming Zhu Title: Numerical and exact density functional studies of light atoms in strong magnetic fields.
  DAY: July 22, 2005 PLACE: NPB 2205 TIME: 2 PM	Speaker: Ben Killian Title: On Electronic Representations in Molecular Reaction Dynamics

• At the 13th Conference on Current Trends in Computational Chemistry (Jackson MS, Nov 12-13), Tom Hughes’ poster presentation received 2nd Prize for student posters. He was recognized at the banquet and got a cash prize as well. Good job Tom!

 

• We are proud to announce that our colleague Yngve Öhrn has been named the 2003-2004 University of Florida Teacher/Scholar of the Year.  Among other distinctions Yngve served 12 years as QTP’s Director, was Chair of Chemistry, and is the co-author of the famous “yellow book” “Propagators in Quantum Chemistry”.  Congratulations Yngve on this well-deserved recognition!

 

 

• Robert Abel and Ryan Chancey have done it again!It wasn’t long ago that they received awards. Robert the Goldwater Foundation Fellowship and Ryan the University Scholars Award.  Now they have each won an NSF Graduate Research Fellowship and Ryan has received a Fulbright Fellowship. You can see the details of their NSF awards at http://www.nsf.gov/grfp. Robert plans to use his fellowship at one of the schools that has accepted him, but has not decided yet (Scripps, UCSD, Columbia or Minnesota). Ryan will spend some time at Odense in Denmark, continuing his PhD in Engineering.