Results 51 to 60 of about 692,789 (165)

Benchmarking the performance of time-dependent density functional theory methods on biochromophores.

Journal of Chemical Theory and Computation, 2019
Quantum chemical calculations are important for elucidating light-capturing mechanisms in photobiological systems. The time-dependent density functional theory (TDDFT) has become a popular methodology due to its balance between accuracy and computational
Y. Shao, Y. Mei, D. Sundholm, Ville R. I. Kaila   +3 more
semanticscholar   +1 more source

Charge transfer in time-dependent density functional theory [PDF]

Journal of Physics: Condensed Matter, 2017
19 pages, 7 figures, review to appear in J. Phys.
openaire   +5 more sources

A Brief Compendium of Time-Dependent Density Functional Theory [PDF]

Brazilian Journal of Physics, 2013
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Carsten A. Ullrich, Zeng-hui Yang
openaire   +3 more sources

Exact time-dependent density functional theory for impurity models

, 2012
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage.
Baer, Bergfield, Bohr, Bohr, Borda, Boulat, Boulat, Branschädel, Branschädel, Carr, Daley, Dzierzawa, Filyov, Gunnarsson, Karrasch, Koentopp, Li, Lima, Lindsay, Mehta, Mera, Mera, Michael Dzierzawa, Moliner, Perfetto, Peter Schmitteckert, Peter Schwab, Ruggenthaler, Runge, Schenk, Schenk, Schmitteckert, Schmitteckert, Schönhammer, Schönhammer, Stefanucci, Stefanucci, Tokatly, Tröster, Uimonen, van Leeuwen, Verdozzi, White, Wiegmann   +43 more
core   +1 more source

Perspective: Fundamental aspects of time-dependent density functional theory.

Journal of Chemical Physics, 2016
In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials ...
N. Maitra
semanticscholar   +1 more source

Fragment-Based Time-Dependent Density Functional Theory

Physical Review Letters, 2013
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Daniel Jensen, Martín A. Mosquera, Adam Wasserman   +2 more
openaire   +5 more sources

Time-dependent density functional theory: Past, present, and future

, 2005
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies.
Chu X., E. K. U. Gross, Grabo T., Gross E. K. U., Jan Werschnik, Kieron Burke, Maitra N. T., Maitra N. T., Petersilka M., Platonenko V. T., Rice S. A.   +10 more
core   +1 more source

Sublinear scaling for time-dependent stochastic density functional theory

, 2014
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy.
Baer, Roi, Gao, Yi, Neuhauser, Daniel, Rabani, Eran   +3 more
core   +1 more source

Application of time-dependent density functional theory to optical activity [PDF]

, 1998
As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules.
A. Breest, A. Moscowitz, A. Rank, A. Rubio, A. Zangwill, A.E. Hansen, A.E. Hansen, C. Jamorski, C. Ullrich, D. Caldwell, D. Ceperley, D. Cohen, E.U. Condon, F. Alasia, G. F. Bertsch, G. Orlandi, H. Koch, H. Zhong, I.B. Khriplovich, J. Chelikowsky, J. Perdew, J.M. Hawkins, J.P. Perdew, K. Yabana, K. Yabana, K. Yabana, L. Kleinman, M. Carnell, M. Feyereisen, M. Pericou-Cayere, M. Petersilka, M. Stener, M.E. Casida, N. Troullier, P.L. Polavarapu, R. Ettl, R. van Leeuwen, R.A. Harris, Y. Luo, Y. Luo, Z.H. Levine   +40 more
core   +2 more sources

Effective Maxwell equations from time-dependent density functional theory

, 2010
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density ...
E, Weinan, Lu, Jianfeng, Yang, Xu
core   +2 more sources