Starts 20 Apr 2022 11:00
Ends 20 Apr 2022 12:00
Central European Time
Virtual seminar
via Zoom

Colin Egan
(ICTP)

 
 
Abstract:
 
Molecular dynamics (MD) simulations have become an invaluable tool, potentially allowing for detailed investigation of chemical phenomena that are experimentally inaccessible. Presently, the major computational bottleneck associated with MD simulations is handling the electronic degrees of freedom that determine the (Born-Oppenheimer) potential energy surface (PES) of the molecular system of interest.
 
For insulating systems whose many-body expansions converge rapidly, such that a classical representation of the inductive electrostatics (polarization) is sufficient to describe the high order many-body interactions, it is possible to construct a model potential that accurately and efficiently describes the true PES of the system by applying the MB-nrg methodology. [1-4] Starting with a simple long-range potential, such as those used in typical polarizable force fields, we add close-range correction terms which account for interactions such as charge transfer and Pauli repulsion, as well as correcting deficiencies of the long-range potential, for example charge penetration effects. This approach allows one to apply highly accurate gas phase electronic structure data (for example from coupled cluster) to simulations of condensed phases.
 
This talk provides an introduction MB-nrg methodology, including a general discussion on many-body interactions, details on the development of MB-nrg potentials, applications of the models in MD simulations, and the limitations of such a methodology.
 
 
1) F. Paesani, Acc. Chem. Res. 49,1844 (2016).
2) S. K. Reddy, S. C. Straight, P. Bajaj, C. H. Pham, M. Riera, D. R. Moberg, M. A. Morales, C. Knight, A. W. Götz, and F. Paesani, 145, J. Chem. Phys. 145, 194504 (2016).
3) B. B. Bizzarro, C. K. Egan, and F. Paesani, J. Chem. Theory Comput. 15, 2983 (2019).
4) C. K. Egan, B. B. Bizzarro, M. Riera, and F. Paesani, J. Chem. Theory Comput. 16, 3055 (2020).