Results 131 to 140 of about 692,789 (165)

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

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
semanticscholar   +1 more source

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

Pseudospectral time-dependent density functional theory

The Journal of Chemical Physics, 2008
Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Richard A. Friesner, David K. Malick, Dale A. Braden, Todd J. Martínez, Chaehyuk Ko   +4 more
openaire   +3 more sources

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

, 1998
This paper presents an evaluation of the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules.
M. E. Casida, C. Jamorski, Kim C. Casida, D. Salahub   +3 more
semanticscholar   +1 more source

The calculations of excited-state properties with Time-Dependent Density Functional Theory.

Chemical Society Reviews, 2013
In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT) has become a popular tool for computing the signatures of electronically excited states, and more specifically, the properties directly related to the optical ...
C. Adamo, D. Jacquemin
semanticscholar   +1 more source

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +4 more sources

Time-dependent density functional theory for molecules in liquid solutions

, 2001
A procedure based on the polarizable continuum model (PCM) has been applied to reproduce solvent effects on electronic spectra in connection with the time-dependent density functional theory (TD-DFT).
M. Cossi, V. Barone
semanticscholar   +1 more source

Time-dependent density-functional theory for periodic solids: assessment of excitonic exchange–correlation kernels

Electronic Structure, 2020
We review recent theoretical and computational developments in time-dependent density-functional theory (TDDFT) for periodic insulators and semiconductors.
Y. Byun, Jiuyu Sun, C. Ullrich
semanticscholar   +1 more source

Time-dependent pair density functional theory [PDF]

The European Physical Journal B, 2018
Time-dependent pair density functional theory is presented. The Runge-Gross theorem is extended to the pair density and proved. A “non-interacting scheme” of electron pairs is constructed via adiabatic connection. Equations for the auxiliary pair functions are derived.
openaire   +1 more source