TY - JOUR
T1 - Energy density analysis with Kohn-Sham orbitals
AU - Nakai, Hiromi
N1 - Funding Information:
This study was supported by a Grant-in-Aid for Scientific Research from the Japanese Ministry of Education, Culture, Sports, Science, and Technology (MEXT), and by a Waseda University Grant for Special Research Projects. Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes.
PY - 2002/9/2
Y1 - 2002/9/2
N2 - We have proposed a new technique analyzing the results of the density functional theory calculations in the Kohn-Sham (KS) approach. It is named the energy density analysis (EDA), which partitions the total energy of the molecular system into atomic energies. The EDA involves two partition schemes. One is for the exchange-correlation energy computed by the numerical quadrature method with the grid points. The other is for the kinetic, nuclear attraction, Coulomb, and exact exchange energies computed by the analytical integration with the KS orbitals. Numerical applications of the EDA to H2O molecule confirm its reliability and usefulness.
AB - We have proposed a new technique analyzing the results of the density functional theory calculations in the Kohn-Sham (KS) approach. It is named the energy density analysis (EDA), which partitions the total energy of the molecular system into atomic energies. The EDA involves two partition schemes. One is for the exchange-correlation energy computed by the numerical quadrature method with the grid points. The other is for the kinetic, nuclear attraction, Coulomb, and exact exchange energies computed by the analytical integration with the KS orbitals. Numerical applications of the EDA to H2O molecule confirm its reliability and usefulness.
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U2 - 10.1016/S0009-2614(02)01151-X
DO - 10.1016/S0009-2614(02)01151-X
M3 - Article
AN - SCOPUS:0037009653
SN - 0009-2614
VL - 363
SP - 73
EP - 79
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -