Results 71 to 80 of about 692,789 (165)

Global fixed point proof of time-dependent density-functional theory

, 2011
We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point question for ...
Evans L. C., Griffel D. H., M. Ruggenthaler, Marques M. A. L., Penz M. Ruggenthaler M., R. van Leeuwen, Ruggenthaler M.   +6 more
core   +1 more source

Generalized Floquet theoretical formulation of time-dependent density functional theory for many-electron systems in multicolor laser fields [PDF]

, 1998
Dmitry A. Telnov, Shih‐I Chu
openalex   +1 more source

Electron dynamics with real-time time-dependent density functional theory

, 2016
Real-time time-dependent functional theory (RT-TDDFT) directly propagates the electron density in the time domain by integrating the time-dependent Kohn–Sham equations.
Makenzie R Provorse, C. Isborn
semanticscholar   +1 more source

Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals [PDF]

, 2000
F. Kootstra, P. L. de Boeij, J. G. Snijders   +2 more
openalex   +1 more source

Real time propagation of the exact two component time-dependent density functional theory.

Journal of Chemical Physics, 2016
We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT).
J. Goings, J. Kasper, Franco Egidi, Shichao Sun, Xiaosong Li   +4 more
semanticscholar   +1 more source

Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals [PDF]

, 2000
F. Kootstra, P. L. de Boeij, J. G. Snijders   +2 more
openalex   +1 more source

Investigating interaction-induced chaos using time-dependent density functional theory

, 2007
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is induced by ...
Adam Wasserman, C. A. Ullrich, Eric J. Heller, F. Haake, M. A. L. Marques, M. E. Casida, N. Bohr, Neepa T. Maitra, O. Bohigas   +8 more
core   +1 more source

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory [PDF]

, 2000
O. V. Gritsenko, S. J. A. van Gisbergen, Andreas Görling, Evert Jan Baerends   +3 more
openalex   +1 more source

Comment on “Frequency-dependent polarizabilities, hyperpolarizabilities, and excitation energies from time-dependent density-functional theory based on the quasienergy derivative method” [J. Chem. Phys. 111, 2878 (1999)] [PDF]

, 2000
Arup Banerjee, Manoj K. Harbola
openalex   +1 more source

Analysis of Floquet formulation of time-dependent density-functional theory

, 2006
Floquet formulation of time-dependent density-functional theory is revisited in light of its recent criticism [Maitra and Burke, Chem. Phys. Lett. 359 (2002), 237].
Bartolotti, Breuer, Breuer, Casida, Chu, Chu, Chu, Deb, Gaudoin, Gaudoin, Görling, Görling, Harbola, Harbola, Hohenberg, Kohn, Krykunov, Langhoff, Levy, Maitra, Maitra, Maitra, Manoj K. Harbola, Nagy, Nogueira, Parr, Petersilka, Prasanjit Samal, Rabitz, Runge, Sahni, Samal, Samal, Samal, Sambe, Shirley, Telnov, Telnov, Tong, van Gisbergen, van Leeuwen, van Leeuwen   +41 more
core   +1 more source