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Kohn-Sham Density Matrix and the Kernel Energy Method

物理化学学报 2018年第6期34卷 656-661页

作者： polkosnik walter MASSA Lou The Graduate Center of the City University of New York Physics Department 365 5th Avenue New York NY 10016 USA. Hunter College of the City University of New York Chemistry Department 695 Park Avenue New York NY 10065 USA. The Graduate C

The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium *** breaks a molecule into smaller subsets,called kernels,for the purposes of *** results from the kernels are summed according to an expression characteristic of KEM to obtain the full molecule energy.A generalization of the kernel expansion to density matrices provides the full molecule density matrix and *** this study,the kernel expansion for the density matrix is examined in the context of density functional theory(DFT) Kohn-Sham(KS) calculations.A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined,and is then converted into a normalizedprojector by using the Clinton *** normalized projectors are factorizable into linear combination of atomic orbitals(LCAO) matrices that deliver full-molecule Kohn-Sham molecular orbitals in the atomic orbital *** straightforward KEM energies and energies from a normalized,idempotent density matrix obtained from a density matrix kernel expansion to which the Clinton algorithm has been applied are compared to reference energies obtained from calculations on the full system without any kernel *** were performed both for a simple proof-of-concept system consisting of three atoms in a linear configuration and for a water cluster consisting of twelve water *** the case of the proof-of-concept system,calculations were performed using the STO-3 G and6-31 G(d,p) bases over a range of atomic separations,some very far from *** water cluster was calculated in the 6-31 G(d,p) basis at an equilibrium *** normalized projector density energies are more accurate than the straightforward KEM energy results in nearly all *** the case of the water cluster,the energy of the normalized projector is approximately four times more accurate than the straightforwa

关键词： Kohn Sham density matrix Kernel energy method N-representability Quantum crystallography Watercluster

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