Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids

Article

关键词: DENSITY-FUNCTIONAL THEORY;    REAL-TIME;    BLOCH ELECTRONS;    PSEUDOPOTENTIALS;    SYSTEMS;    FIELDS;    SPACE;   

DOI  :  10.1103/PhysRevB.89.224305

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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