期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3068658
关键词
carbon nanotubes; conducting polymers; density functional theory; eigenvalues and eigenfunctions; excited states; HF calculations; perturbation theory; RPA calculations; SCF calculations
资金
- U.S. Department of Energy
- Los Alamos LDRD
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Integrated Nanotechnology (CINT)
- Center for Nonlinear Studies (CNLS)
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.
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