Results 211 to 220 of about 811,445 (252)

Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation. [PDF]

Sci Rep, 2012
Tempel DG, Aspuru-Guzik A.
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Density-functional theory for time-dependent systems.

Physical Review A, 1987
The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev.
A. Dhara, Swapan K. Ghosh
semanticscholar   +4 more sources

Time-Dependent Density Functional Theory

, 2018
T. Tsuneda, K. Hirao
semanticscholar   +5 more sources

Time-dependent density functional theory [PDF]

, 1986
Time-dependent density functional theory (TDDFT) has developed rapidly since its beginnings in 1984 [472, 473].
H. Köhl, R. M. Dreizler
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Time-dependent density-matrix-functional theory [PDF]

Physical Review A, 2007
Although good progress has been made in the calculation of correlation energies from total energy expressions which are implicit functionals of the one-particle reduced density matrix, and explicit functionals of the natural orbitals (NOs) and their occupation numbers, a formulation of the calculation of excitation energies in this so-called density ...
Evert Jan Baerends, Oleg V. Gritsenko, Katarzyna Pernal   +2 more
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Relativistic time-dependent density functional theories

Chemical Society Reviews, 2018
The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.
Wenjian Liu, Yunlong Xiao
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An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

, 1998
Time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70. Our implementation provides an efficient approach for treating frequency-dependent response properties and electronic
R. Stratmann, G. Scuseria, M. Frisch
semanticscholar   +1 more source

Memory in Time-Dependent Density Functional Theory

Physical Review Letters, 2002
Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T. Maitra, Kieron Burke, Chris Woodward   +2 more
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Density-Functional Theory for Time-Dependent Systems

, 1984
The response of an interacting many-particle system to a time-dependent external field can usually be treated within linear response theory. Due to rapid experimental progress in the field of laser physics, however, ultra-short laser pulses of very high ...
E. Runge, E. Gross
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A long-range-corrected time-dependent density functional theory.

Journal of Chemical Physics, 2004
We apply the long-range correction (LC) scheme for exchange functionals of density functional theory to time-dependent density functional theory (TDDFT) and examine its efficiency in dealing with the serious problems of TDDFT, i.e., the underestimations ...
Y. Tawada, T. Tsuneda, S. Yanagisawa, Takeshi Yanai, K. Hirao   +4 more
semanticscholar   +1 more source