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Cover Picture: Towards the Realization of Ab Initio Dynamics at the Speed of Molecular Mechanics: Simulations with Interpolated Diabatic Hamiltonian (ChemPhysChem 15/2014)
Author(s) -
Park Jae Woo,
Rhee Young Min
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201490071
Subject(s) - diabatic , formalism (music) , ab initio , hamiltonian (control theory) , cover (algebra) , ab initio quantum chemistry methods , molecular dynamics , physics , mixed phase , statistical physics , classical mechanics , quantum mechanics , chemistry , adiabatic process , phase (matter) , molecule , mathematics , mechanical engineering , mathematical optimization , engineering , art , musical , visual arts
The cover picture shows that simulating many long trajectories becomes possible with an interpolated surface. On p. 3183 , J. W. Park and Y. M. Rhee present the performance of the interpolated diabatic Hamiltonian formalism by simulating nonadiabatic events in the condensed phase.