期刊
PHYSICAL REVIEW B
卷 104, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.104.235110
关键词
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0018343]
- U.S. Department of Energy (DOE) [DE-SC0018343] Funding Source: U.S. Department of Energy (DOE)
Time-dependent orbital-free density functional theory, utilizing a nonlocal and nonadiabatic Pauli potential, accurately describes the optical spectra of metallic systems and semiquantitatively for semiconductors, offering wide applicability for nonequilibrium electron and electron-nuclear dynamics of complex materials.
Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. We propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.
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