Results 31 to 40 of about 692,789 (165)

Time-dependent density functional theory beyond the adiabatic local density approximation [PDF]

, 1997
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of viscoelastic stresses
A. vom Felde, A. Zangwill, B. M. Deb, C. A. Ullrich, D. Pines, E. K. U. Gross, E. K. U. Gross, E. Runge, E. Zaremba, G. Vignale, G. Vignale, G. Vignale, G. Vignale, H. M. Böhm, J. Dobson, J. F. Dobson, K. S. Singwi, L. Brey, L. D. Landau, Leo P. Kadanoff, M. Himi, S. Conti, S. Conti, S. K. Yip, W. Kohn   +24 more
core   +2 more sources

Time-dependent density-functional theory for ultrafast interband excitations [PDF]

, 2007
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures.
C. A. Ullrich, E. K. U. Gross, H. Haug, L. P. Kadanoff, L. V. Keldysh, L. V. Keldysh, V. Turkowski, W. Schäfer   +7 more
core   +2 more sources

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of Computational Chemistry, 2020
In this paper we present the implementation and benchmarking of a Time Dependent Density Functional Theory approach in conjunction with Double Hybrid (DH) functionals. We focused on the analysis of their performance for through space charge‐transfer (CT)
A. Ottochian, C. Morgillo, I. Ciofini, M. Frisch, G. Scalmani, C. Adamo   +5 more
semanticscholar   +1 more source

Autoionizing resonances in time-dependent density functional theory [PDF]

Physical Chemistry Chemical Physics, 2009
Autoionizing resonances that arise from the interaction of a bound single-excitation with the continuum can be accurately captured with the presently used approximations in time-dependent density functional theory (TDDFT), but those arising from a bound double excitation cannot.
August J. Krueger, Neepa T. Maitra
openaire   +4 more sources

Time-dependent density-matrix functional theory for biexcitonic phenomena [PDF]

, 2010
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the normal orbital ...
Carsten A. Ullrich, G. Kresse, H. Haug, L. P. Kadanoff, L. V. Keldysh, L. V. Keldysh, Michael N. Leuenberger, O. V. Gogolin, Talat S. Rahman, Volodymyr Turkowski, W. Schäfer   +10 more
core   +3 more sources

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

Journal of Chemical Theory and Computation, 2019
In this work, we present a general method for predicting phosphorescence rates and spectra for molecules using time-dependent density functional theory (TD-DFT) and a path integral approach for the dynamics that relies on the harmonic oscillator ...
Bernardo de Souza, Giliandro Farias, F. Neese, Róbert Izsák   +3 more
semanticscholar   +1 more source

Continuum states from time-dependent density functional theory

, 2005
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron.
Adam Wasserman, Bransden B. H., Burke K., Kieron Burke, Koch W., Maitra N. T., Neepa T. Maitra   +6 more
core   +1 more source

Time-dependent density functional theory for quantum transport [PDF]

The Journal of Chemical Physics, 2010
Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y, Yan, Y, Tian, H, Koo, S, Zheng, X, Chen, G, Yam, C   +6 more
openaire   +6 more sources

Spin dynamics from time-dependent spin density-functional theory [PDF]

, 2001
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature ...
Qian, Zhixin, Vignale, Giovanni
core   +2 more sources

Autoionization in time-dependent density-functional theory [PDF]

Physical Review A, 2016
We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate
openaire   +2 more sources