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Time‐dependent solution of molecular quantum systems using multiwavelet
Author(s) -
Hamada Shinji,
Sekino Hideo
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22665
Subject(s) - time dependent density functional theory , basis set , quantum , basis (linear algebra) , statistical physics , formalism (music) , basis function , quantum mechanics , physics , mathematics , density functional theory , geometry , art , musical , visual arts
We solve the time‐dependent Schrödinger equation (TDSE), time‐dependent Hartree‐Fock equations (TDHF), and time‐dependent Density Functional Theory DFT(TDDFT) [Runge and Gross, Phys Rev Lett 1984, 52, 997] equations of general electronic/muonic systems using a multiresolution multiwavelet (MRMW) basis set. The stable solution of these timedependent equations with relatively large time step is obtained using the Cayley formalism with the MRMW basis set. The Cayley operator corresponding to each axis is applied to the direct‐product basis set or a subset of the direct‐product basis set to obtain high efficiency for multidimensional cases. The method is tested by applications to the simulation of electron and muon dynamics of simple molecular systems in the framework of Ehrenfest dynamics employing classical point charge nucleus approximation. Stable solutions of the equations for the quantum and classical particles are obtained. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011