Plane wave basis set correction methods for RPA correlation energies
نویسندگان
چکیده
منابع مشابه
Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.
A new formalism was recently proposed to improve random phase approximation (RPA) correlation energies by including approximate exchange effects [B. Mussard et al., J. Chem. Theory Comput. 12, 2191 (2016)]. Within this framework, by keeping only the electron-hole contributions to the exchange kernel, two approximations can be obtained: An adiabatic connection analog of the second order screened...
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The adiabatic-connection fluctuation-dissipation theorem (ACFDT) provides a formal frame work to treat the exchange-correlation energy. Under the random phase approximation (RPA), the effect of the exchange-correlation kernel is neglected, leading to the so-called EXX/RPA method. It has been shown that EXX/RPA yields overall a good description of structural properties of materials with differen...
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Standard low order Lagrangian finite element discretization of boundary value problems for the Helmholtz equation −∆u−ωu = f are afflicted with the so-called pollution phenomenon: though for sufficiently small hω an accurate approximation of u is possible, the Galerkin procedure fails to provide it. Attempts to remedy this have focused on incorporating extra information in the form of plane wav...
متن کاملExtrapolation of electron correlation energies to finite and complete basis set targets.
The electron correlation energy of two-electron atoms is known to converge asymptotically as approximately (L+1)(-3) to the complete basis set limit, where L is the maximum angular momentum quantum number included in the basis set. Numerical evidence has established a similar asymptotic convergence approximately X(-3) with the cardinal number X of correlation-consistent basis sets cc-pVXZ for c...
متن کاملAnalysis of numerical methods for evaluating the Fock exchange integral in a plane-wave basis
A. Singular integration algorithm A convenient method for numerical evaluation of singular integrals is to introduce an auxiliary function in order to transform the argument of the numerical integral into a nonsingular argument. The complete result involves also evaluating the singular integral of the auxiliary function, which can be accomplished by using analytic or efficient numerical methods...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0002246