期刊
PHYSICAL REVIEW B
卷 89, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.224305
关键词
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资金
- [23340113]
- [25104702]
- Grants-in-Aid for Scientific Research [23340113, 14J01511, 25104702] Funding Source: KAKEN
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it requires a large amount of computational resources. To reduce computational costs, we consider basis expansion methods employing eigenstates of the ground state Hamiltonian with a truncation. We have found that adding occupied eigenstates of nearby k points to the truncated basis functions composed of eigenstates of the original k point is crucially important. We demonstrate the usefulness of the method for linear and nonlinear electron dynamics calculations in crystalline SiO2.
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