Exchange functional by a range-separated exchange hole
- Research Center for Integrated Science (RCIS), Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan)
An approximation to the exchange-hole density is proposed for the evaluation of the exact exchange energy in electronic structure calculations within the density-functional theory and the Kohn-Sham scheme. Based on the localized nature of density matrix, the exchange hole is divided into the short-range (SR) and long-range (LR) parts by using an adequate filter function, where the LR part is deduced by matching of moments with the exactly calculated SR counterpart, ensuring the correct asymptotic -1/r behavior of the exchange potential. With this division, the time-consuming integration is truncated at a certain interaction range, largely reducing the computation cost. The total energies, exchange energies, exchange potentials, and eigenvalues of the highest-occupied orbitals are calculated for the noble-gas atoms. The close agreement of the results with the exact values suggests the validity of the approximation.
- OSTI ID:
- 21541277
- Journal Information:
- Physical Review. A, Vol. 83, Issue 3; Other Information: DOI: 10.1103/PhysRevA.83.032515; (c) 2011 American Institute of Physics; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
Similar Records
Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel
Density-Functional Theory Calculations with Correct Long-Range Potentials
Related Subjects
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
ASYMPTOTIC SOLUTIONS
ATOMS
DENSITY FUNCTIONAL METHOD
DENSITY MATRIX
EIGENVALUES
ELECTRONIC STRUCTURE
ENERGY TRANSFER
EXCHANGE INTERACTIONS
HOLES
INTERACTION RANGE
POTENTIALS
RARE GASES
CALCULATION METHODS
DISTANCE
ELEMENTS
FLUIDS
GASES
INTERACTIONS
MATHEMATICAL SOLUTIONS
MATRICES
NONMETALS
VARIATIONAL METHODS