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Ab  initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

J. Chem. Phys. 116, 4415 (2002); doi:10.1063/1.1445117

Issue Date: 15 March 2002

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Ireneusz Grabowski, So Hirata, Stanislav Ivanov, and Rodney J. Bartlett
Quantum Theory Project, University of Florida, Gainesville, Florida 32611
Using the optimized effective potential (OEP) method in conjunction with an orbital-dependent correlation functional developed on the basis of second-order many-body perturbation theory [MBPT(2)], we perform ab initio correlated density functional calculations. Unlike other density functional methods, this offers the first correlation approximation in a converging series of approximations analogous to that in wave function theory. The OEP-MBPT(2) correlation potentials of the helium isoelectronic series and the neon atom are in excellent agreement with prior quantum Monte Carlo (QMC) results, while the widely used conventional approximate density functional theory correlation potentials have qualitatively incorrect behavior. Furthermore, the correlation energies, total energies, and the highest occupied orbital energies calculated by the OEP-MBPT(2) method are also remarkably accurate. Unlike QMC, our procedure can be applied to general molecules. ©2002 American Institute of Physics.
History: Received 23 July 2001; accepted 29 November 2001
Permalink: http://link.aip.org/link/?JCPSA6/116/4415/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • 31.15.Ar
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 31.15.Md
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory
  • YEAR: 2002

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0021-9606 (print)   1089-7690 (online)
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