期刊
JOURNAL OF CHEMICAL PHYSICS
卷 113, 期 1, 页码 36-43出版社
AMER INST PHYSICS
DOI: 10.1063/1.481770
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A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree-Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher eigenmodes of the linearized TDHF operator for a given numerical accuracy is demonstrated. The algorithm may be immediately applied to the formally-identical adiabatic TDDFT equations. (C) 2000 American Institute of Physics. [S0021-9606(00)30425-1].
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