Van der Waals Energies in Density Functional Theory

Walter Kohn; Yigal Meir; Dmitrii E. Makarov

doi:10.1103/physrevlett.80.4153

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Van der Waals Energies in Density Functional Theory

Walter Kohn·Yigal Meir·Dmitrii E. Makarov

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Abstract

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies between separated systems. This paper proposes a practical procedure for remedying this difficulty. Our method allows seamless calculations between small and large inter-system distances. The asymptotic H-He and He--He interactions are calculated as a first illustration, with very accurate results.

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Walter Kohn, Yigal Meir, Dmitrii E. Makarov. 1997-07-30. Van der Waals Energies in Density Functional Theory. https://doi.org/10.1103/physrevlett.80.4153

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