Standard

Harvard

APA

CBE

MLA

Vancouver

Author

Bibtex

@article{1d70ad17511b41589684fa0113aa5a9c,
title = "Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation",
publisher = "American Physical Society",
author = "Thomas Olsen and Thygesen, {Kristian S.}",
note = "©2012 American Physical Society",
year = "2012",
doi = "10.1103/PhysRevB.86.081103",
volume = "86",
number = "8",
pages = "081103",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",

}

RIS

TY - JOUR

T1 - Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

A1 - Olsen,Thomas

A1 - Thygesen,Kristian S.

AU - Olsen,Thomas

AU - Thygesen,Kristian S.

PB - American Physical Society

PY - 2012

Y1 - 2012

N2 - <p>The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of this approach is the improved description of dispersive forces while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation of the ALDA kernel for wave vectors q &gt; 2k<sub>F</sub>, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can be straightforwardly applied to other adiabatic local kernels.</p>

AB - <p>The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of this approach is the improved description of dispersive forces while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation of the ALDA kernel for wave vectors q &gt; 2k<sub>F</sub>, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can be straightforwardly applied to other adiabatic local kernels.</p>

U2 - 10.1103/PhysRevB.86.081103

DO - 10.1103/PhysRevB.86.081103

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 8

VL - 86

SP - 081103

ER -