Quantum Theory Project

Quantum Theory Project is among the world's larger research centers for theory, modelling, and computation of complex, novel molecular and materials systems. We focus on the subtle, profound interplay of chemical and physical realism, develop quantum mechanical methods, and implement them in innovative software. Founded in 1960 by Prof. Per-Olov Löwdin, we operate the world-renowned Sanibel Symposia. Our current Director is Dr. John Stanton and the Assoc. Director is Dr. Richard Hennig. We are a multi-disciplinary institute of the Depts. of Chemistry, Physics, Materials Science and Engineering, and Computer and Information Sciences and Engineering of the University of Florida.

News & Announcements

Dec. 13, 2023   Physical Chem. Seminars
The Spring 2024 schedule for Physical Chemistry Seminars now is available at QTP seminar series. Look at the bottom of that page.

August 21, 2023   New Leadership
Effective this date, the new Director of QTP is Prof. John Stanton. Prof. Richard Hennig has been re-elected as Associate Director. The election was necessitated by the departure of our long-time colleague Prof. Hai-Ping Cheng to Northeastern University.

August 18, 2023   New Member
It is a pleasure to announce that Dr. Mingjie Liu, Assistant Professor of Chemistry, has become a member of QTP. After completing her Ph.D. in Materials Science and Nano-engineering at Rice University (2016), she had post-doctoral appointments at Brookhaven National Laboratory and MIT. She joined the UF faculty in Fall 2022. See her group website for more information.

July 18, 2022   Web Site Update
The lengthy process of updating this web site and preparing to move to a more modern web platform has resumed. The first step is updating the pictures of post-docs. Take a look or click on the "Photopage" link at left. The QTP web site was built by QTP faculty member Erik Deumens. It has many features, which makes the underlying code quite intricate. Additionally, updating was not done for some years in the early 2010s owing to staffing issues. The rebuilding is being overseen by Sam Trickey as time allows.

April 10, 2022   Congratulations to John Stanton!
In June 2020, Fulbright Hungary announced a new, distinguished grant for US scholars, the John von Neumann Distinguished Award in STEM. We are happy to announce that Prof. John Stanton has been honored with one of the first such grants. He will be working with colleagues at Eotvos Lorand Univ., Budapest. Funded by the Hungarian Ministry of Innovation and Technology, the award is to attract U.S. scholars to several high-priority research facilities in Hungary. The award is named after Hungarian-American scientist John von Neumann, who was born in Budapest, then emigrated to the US in the early 1930s to Princeton, where he made major contributions in mathematics, physics, economics, computing, and statistics.

March 12, 2022   QTP Action to Condemn the Russian Invasion of Ukraine and Respond
The Quantum Theory Project (QTP) stands in solidarity with the Ukraine Chemistry, Physics, and Materials Science communities and in dismay at the invasion of their country. International science is a hallmark of QTP activity. Indeed, our 16 faculty come from 11 different nations. Within our institutional capacity, therefore, we welcome Ukrainian scientists working in areas relevant to QTP (a broad range of atomic, molecular, and materials chemistry, physics, and materials science theory and computation) to contact our Director (Prof. H-P. Cheng, hping at ufl.edu) if interested in visiting Univ. of Florida and QTP.

March 16, 2020   QTP has suspended all public lectures and seminars in response to the COVID-19 pandemic.

March 3, 2020   Monday next week (March 9) we welcome back Prof. So Hirata, Univ. of Illinois. He will be speaking in Chemistry (2:00 pm, Leigh Hall 309) on "Ab initio condensed-phase chemistry".

Feb. 12, 2020   Late breaking news:We will have a special QTP seminar this Friday, Feb. 14, 4:00 pm, in NPB 2205. The visitor, Bryan Changala (JILA, Boulder), will speak on "Rovibrational mean-field-based approaches for spectroscopy, dynamics, and thermochemistry of highly anharmonic molecules"

Feb. 2, 2020   Thursday of this week (Feb. 6, 4:00 pm, NPB 2205) there will be a QTP seminar "Materials and Reactions by Design: Machine Learning Meets First Principles" presented by Dr. José Mendoza-Cortes, Dept. of Chemical and Biomedical Engineering, and Dept. of Physics, Florida State Univ.

Nov. 18, 2019   There will be a QTP Seminar on Friday this week (Nov. 22) presented by Dr. Róbert Izsák, Max Planck Institut für Kohlenforschung, Mülheim Germany. The title of his talk is "Domain-based Pair Natural Orbitals for Excited States Using the Similarity Transformed Equation of Motion Formalism". His abstract is posted under the QTP seminar series link at left. Coffee at 3:15pm, presentation at 3:30pm, in room NPB 2205.

Nov. 6, 2019 QTP Seminar on Friday this week (Nov. 8) will be by Prof. Alberto Perez, Molecular Recognition Group, UF Dept. of Chemistry. The title of his talk is "Computational Structural Biology 2.0: Predicting Protein Structures and Mechanisms of Action". Coffee at 3:15pm, presentation at 3:30pm, in room NPB 2205.

Oct. 11, 2019   Congratulations to David Micha on the publication of his book Molecular Interactions: Concepts and Methods. For details, check out the Wiley flyer.

Sept. 10, 2019 The Slater Lecturer for Fall 2019 will be Prof. Jim Freericks (Georgetown Univ.) He will be here Oct. 22-24. See the Flyer for dates and titles or follow the Löwdin and Slater Lecture link at left for more information.

Aug. 30, 2019 QTP Seminars will resume for the Fall on a new day of the week: Friday. First Seminar will be Sept. 6, 2019, 3:30 pm (NPB 2205). The speaker will be Toby Zeng, who is a professor at York University in Toronto. The title of his talk is "Our recent studies in vibronic coupling: simulation of optoelectronic materials, derivation of Jahn-Teller formalism, and interpretation of vibronic spectra".

June 19, 2019 We regret having to pass along the news that Clemens C.J. Roothaan died June 17th. He would have been 101 on Aug. 29. He was among the true pioneers of quantum chemistry and chemical physics. An example is the landmark 1951 (!!) article "New Developments in Molecular Orbital Theory" [Rev. Mod. Phys. 23, 69 (1951)]. He was the honoree at the 33rd Sanibel Symposium.

March 28, 2019 For those who may be interested in the history of QTP, the resource page has been updated with slides from Prof. N. Yngve Öhrn's seminar in Jan. 2018. We are grateful to Yngve for letting us post those slides. See About QTP at left for all of the history resources.

Feb. 8, 2019 All of the 59th Sanibel Symposium abstracts, along with the presentation schedules, have been posted. The Symposium link is at the left.

Jan, 11, 2019 Center for Molecular Magnetic Materials (M²QM) seminar on Jan. 23. Prof. Ruqian Wu (Univ. Calif. Irvine) speaking on "Density Functional Studies of Quantum Magnets and Spintronics Materials". Please note the special time! 2:00 pm (Wednesday Jan. 23) Room 2205, NPB.

Nov. 30, 2018 Early registration for the 59th Sanibel Symposium has been extended to Dec. 10th! Please use the Symposium link at left to register.

Oct. 5, 2018 59th Sanibel Symposium registration is open! Please use the link at left to register.

Sept. 6, 2018 QTP seminar next week: Prof. Kieron Burke (Univ. Calif. Irvine) speaking on "Thermal stitching: Reconnecting quantum and DFT solvers of fermion problems". Note special day and time! Thursday, Sept. 13, 2:00 pm. Room 2205, NPB.

June 29, 2018 The U.S. Dept. of Energy has awarded an Energy Frontier Research Center grant to the Center for Molecular Magnetic Quantum Materials. The effort is headed by QTP Director Prof. Hai-Ping Cheng. Four other QTPers (Richard Hennig, John Stanton, Sam Trickey, and Xiaoguang Zhang) are members. Other members are Art Hebard and Neil Sullivan (UF Physics and Nat. High Magnetic Field Lab. "NHMFL"), George Christou (UF Chemistry), Stephen Hill (Florida State U. and NHMFL), Vivien Zapf (Los Alamos Nat. Lab. and NHMFL), Garnet Chan (Cal Tech) and Talat Rahman (U. Central Florida).

May 4, 2018 A nice article about the admission of Sam Trickey as a Miembro Correspondiente of the Academia Mexicana de Ciencias appeared in the Academy's bulletin. Click here.

Feb. 13, 2018 Sanibel Symposium is next week! The program booklet was posted today. Please use the Symposium link at left.

Jan. 2, 2018 Sanibel Symposium Abstract submittal deadline has been EXTENDED to Jan. 5, 2018. Use the Symposium link at the left.

Jan. 2, 2018 QTP has a new Director and Associate Director, Profs. Hai-Ping Cheng (Physics) and Richard Hennig (Materials Science and Eng.) respectively. Thanks go to Prof. Rod Bartlett (Chemistry) for his two terms of service as Director.

Dec. 18, 2017 Sanibel Symposium registration and program information are accessible from the link at left.

Oct. 10, 2017 We are proud to announce that Prof. Hai-Ping Cheng has received one of the NSF grants for "Collaborative Research: LSC Center for Coatings Research". "LSC" is the LIGO Scientific Collaboration, the umbrella organization for specialized science and technology input to LIGO, the gravitational wave detection project. The Coatings Research Center is part of the NSF Big Idea initiative ($2 million, 3 year total) and is co-funded by the Moore Foundation ($1,050,000, 3 year total). The Big Idea is Multi-Messenger Astrophysics. The LSC Coatings center comprises 10 institutes, each funded distinctly. The PI is Martin Fejer at Stanford; Prof. Cheng is a co-PI.

May 15, 2017 Special QTP seminar this week: Prof. Paul Johnson (Université Laval; Quebec City Canada), speaking on "Model Wavefunctions for Strongly-Correlated Systems". Lecture begins at 3:30 pm with coffee at 3:15 pm. Room 2205, NPB.

March 30, 2017 The 2017 Löwdin lecturer will be Prof. Dr. Frank Neese, Director of the Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, Germany. His lectures will be April 6 (Thursday) at 1:00 pm, NPB 2205, and April 7 (Friday) at 2:00 pm, NPB 2205. Titles and further details in "Löwdin and Slater Lecturer Series" at left.

Feb. 13, 2017; updated April 3: QTP seminar is back! Wednesdays, 4pm, NPB 2205. The schedule for the rest of the semester is -
   Feb. 15: Shuanglong Liu, "Quantum Transport Properties of Moleculdar Junctions: Effect of Bias and Gate Voltages"
   Feb. 22, Mar. 1, Mar. 8, Mar. 15: Sanibel - Spring break - APS March meeting
   Mar. 22: Valentin Karasiev, "Development and Application of Non-interacting (orbital-free) and Exchange-correlation Free-energy Functionals"
   Mar. 29: James Fry, "Large Scale Structure in the Halo Model"
   April 5: No seminar; Löwdin lectures Thursday and Friday this week
   April 12: Jun Jiang, "Inelastic Multiphonon Scattering processes in Semiconductors from First Principles"
   April 26: John Stanton, "Why Thermochemimstry is not as Boring as You Think"

Jan. 10, 2017: Please join us in welcoming John Stanton to QTP. He is the new Keenan Professor of Chemistry but not a newcomer to QTP. He was a post-doc here in 1986-1988.

Jan. 4, 2017: Congratulate Prof. Hai-Ping Cheng! She has been elected a member-at-large of the Executive Committee of the Division of Computational Physics, American Physical Society. Her term is three years.

Dec. 9, 2016: We are pleased to announce that Prof. Sam Trickey has been named a Corresponding Member of the Mexican Academy of Sciences (Academia Mexicana de Ciencias).

Nov. 30, 2016: Prof. David Micha is a participant in a new Spanish national project led by Dr. P. de Lara-Castells (Principal Investigator as well as a former QTP member) along with other researchers at the CSIC , Madrid, Spain. It involves the theoretical treatment and modelling of molecular photodesorption from metallic nanoparticles/nanowires. The project is entitled "Multi-Scale ab-initio-assisted Modelling of Quantum Fluids and Molecular Processes at the Nanoscale".

Oct. 3, 2016: Welcome to Ms. Galyna Vakulenko, who joins QTP as Administrative Support Assistant. Her primary responsibility will be Sanibel Symposium administrative and operational activities. She has extensive previous experience with organizing of the Florida Heterocyclic and Synthetic Conference.

May 27, 2016: David A. Micha, who received his Doctor of Science degree from Uppsala University (Sweden), was promoted again, this time as Jubilee Doctor (Jubeldoktor) at the Doktors Promotionen of his Alma Mater, in the area of mathematical and natural sciences.

May 4, 2016: Congratulations to Jonathan Trinastic, recent Ph.D. recipient with Prof. Hai-Ping Cheng, on being awarded both the AAAS Science and Technology Policy Fellowship and Presidential Management Fellowship. Both fellowships provide a path for scientists to cultivate a career at the intersection of science and policy. Jonathan has accepted the AAAS Fellowship and will work in the Solar Energy Technologies Office within the Department of Energy beginning this fall.

April 3, 2016: According to www.webometrics.info, QTP's Prof. Rod Bartlett is one of only 1360 scholars internationally with an h-index above 100!

Aug. 3, 2015: Prof. Susan Sinnott has gone to Penn State Univ. as Professor and Head of the Dept. of Materials Science and Engineering. We wish her well in this new endeavor.

29 May 2015: Please welcome two new members to QTP: Profs. Richard Hennig (Materials Science and Engineering) and Beverly Sanders (Computer and Information Sciences and Engineering). Both were elected unanimously by the QTP faculty.

11 Feb. 2015: Profs. Rod Bartlett and Hai-Ping Cheng have been elected QTP Director and Assoc. Director respectively for the 2015-2017 term. Wish them well!

On December 12-14, 2014 a Workshop in honor of Frank E. Harris, entitled "Concepts of Mathematical Physics in Chemistry", was held at the Iberostar Quetzal hotel in Playa del Carmen, Mexico. Approximately 100 scientists from over a dozen countries were in attendance. The Proceedings of the Workshop are to be published as a volume in the series Advances in Quantum Chemistry.

21 Nov. 2014: Prof. Roitberg has resigned from QTP, but continues in Chemistry.

05 Aug. 2014: QTP is pleased to announce the arrival of our newest faculty member, Prof. of Physics Xiaoguang Zhang. He comes to UF from Oak Ridge National Laboratory and is part of the new Informatics Institute. Among other notable achievements, he was co-winner of the Gordon Bell Prize in 1998.

23 May 2014: "Mathematics for Physical Science and Engineering" by Frank Harris was released by Academic Press. It emphasizes symbolic computation using Maple and Mathematica.

More on the Quantum Theory Project

Address: 2234 New Physics Building #92 PO Box 118435 Gainesville, FL 32611-8435 Phone: (352) 392-1597 Fax: (352) 392-8722 E-mails: "lastname"@qtp.ufl.edu

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