Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference12 articles.
1. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
2. Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations
3. Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis
4. Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
5. Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
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2. Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition;The Journal of Chemical Physics;2012-03-21
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4. Towards efficientab initiocalculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals;Journal of Physics B: Atomic, Molecular and Optical Physics;2010-08-20
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