Research Associate at the Quantum Theory Project, University of Florida.
Senior Scientist at Accelrys, Inc., Cambridge, UK
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Quantum Theory Project, University of Florida, PO Box 118435, Gainesville, FL 32611-8435 |
Office: 2224 New Physics Building Phone:(352)392-6712 Fax:(352)392-8722 |
| Professional Interest: |
Parallel implementation of the Coupled-Cluster algorithm
Homepage of the Project
KDI initiative: Developing fast approximate method of evaluating semiempirical MNDO/d forces for big molecular dynamics simulations of (SiO2)n clusters and crystals.
| Other research projects: |
Using modern object-oriented frameworks for problems in computational chemistry.
Currently - applying CORBA architecture to create a flexible interface
between various legacy quantum chemistry programs. Such an interface allows
programs communicate in the distributed environment and exchange data. No
changes to the exisiting source code are required.
Homepage of the Project
High-performance computing on desktop PCs.
Homepage of the Project
Creating a unified visual interface for running and visualization of
multiscale molecular dynamics simulations.
The GUI is based on the open-source JMol software
and is interfacing molecular dynamics codes (DL_POLY, FH_MD) with
a variety of classical, semiempirical and DFT potentials.