Results 71 to 80 of about 811,445 (252)

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

Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping [PDF]

, 2002
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
Capelle, K., Gyorffy, B. L.
core   +1 more source

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations. [PDF]

Journal of Chemical Theory and Computation, 2017
Electronic excitations can be efficiently analyzed in terms of the underlying Kohn-Sham (KS) electron-hole transitions. While such a decomposition is readily available in the linear-response time-dependent density-functional theory (TDDFT) approaches ...
Tuomas P. Rossi, M. Kuisma, M. Puska, R. Nieminen, P. Erhart   +4 more
semanticscholar   +1 more source

Nonlinear polarization evolution using time-dependent density functional theory

, 2018
We propose a theoretical and computational approach to investigate temporal behavior of a nonlinear polarization in perturbative regime induced by an intense and ultrashort pulsed electric field.
Kuwabara, Yuki, Sato, Shunsuke A., Uemoto, Mitsuharu, Yabana, Kazuhiro   +3 more
core   +1 more source

Time-Dependent Density Functional Theory of Classical Fluids [PDF]

Physical Review Letters, 2005
We establish a rigorous time-dependent density functional theory of classical fluids for a wide class of microscopic dynamics. We obtain a stationary action principle for the density. We further introduce an exact practical scheme, to obtain hydrodynamical effects in density evolution, that is analogous to the Kohn-Sham theory of quantum systems ...
Chan, Garnet Kin-Lic, Finken, Reimar
openaire   +5 more sources

Simulation of attosecond transient soft x-ray absorption in solids using generalized Kohn–Sham real-time time-dependent density functional theory

New Journal of Physics, 2020
Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations.
C D Pemmaraju
doaj   +1 more source

Noncollinear density functional theory

Physical Review Research, 2023
An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu, Hao Li, Ning Zhang, Hong Jiang, Yiqin Gao, Yunlong Xiao, Qiming Sun, Yong Zhang, Sihong Shao   +8 more
doaj   +1 more source

Nonadiabatic Exchange-Correlation Potential for Strongly Correlated Materials in the Weak and Strong Interaction Limits

Computation, 2022
In this work, nonadiabatic exchange-correlation (XC) potentials for time-dependent density-functional theory (TDDFT) for strongly correlated materials are derived in the limits of strong and weak correlations.
Volodymyr Turkowski, Talat S. Rahman
doaj   +1 more source

Accelerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting.

Journal of Chemical Theory and Computation, 2020
Computing integrals over orbital pairs is one of the most costly steps in many popular first-principles methods used by the quantum chemistry and condensed matter physics community.
Weiwei Gao, J. Chelikowsky
semanticscholar   +1 more source

Time-dependent density functional theory for open spin chains [PDF]

, 2011
The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different two-qubit ...
de Falco, Diego, Tamascelli, Dario
core   +2 more sources