Cohesive Energy of NiO : A Quantum Monte Carlo Approach

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概要

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• The variational quantum Monte Carlo method has been applied to the first-principles calculation of the cohesive energy of NiO with the fcc type-II antiferromagnetic structure. The trial wave functions used for the calculations for O and Ni atoms and solid NiO have been chosen to be of the form of a Jastrow exponential factor multiplying a Slater determinant. The pseudopotentials introduced to avoid the large fluctuations of energy in the core region have been evaluated with the aid of a local approximation whose utility and accuracy were assessed through comparison with the nonlocal method in the calculation for isolated atom. By appropriate choice for the form of the trial functions, a promising result has been obtained for the calculated value of cohesive energy, which is consistent with experiment.

• 社団法人日本物理学会の論文
• 1993-06-15

著者

• Tanaka Shigenori

  Advanced Research Laboratory Research And Development Center Toshiba Corporation

• Tanaka Shigenori

  Advanced Materials and Devices Laboratory, Corporate Research and Development Center, Toshiba Corporation, 1 Komukai Toshiba-cho, Saiwai-ku, Kawasaki 212-8582, Japan

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