Efficient calculation of RPA correlation energy in the Adiabatic Connection Fluctuation-Dissipation Theory
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منابع مشابه
Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach.
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these variants, named dRPA-II, is original to this work and closely resembles the second-order screened exchange (SOSEX) method. We discuss and clarify the connecti...
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Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissip...
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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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Starting from the general expression for the ground state correlation energy in the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects. Within this fa...
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