Results 151 to 160 of about 692,789 (165)

Time-Dependent Density-Functional Theory

1998
The static Kohn-Sham theory of many-particle systems is basically unsuitable for the description of time-dependent electronic phenomena. (The few exceptions rely on the approximate description of electronic excitation energies, a procedure fraught with difficulties as described in a previous chapter.) In this chapter we introduce the time-dependent ...
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Ultrasoft pseudopotentials in time-dependent density-functional theory

The Journal of Chemical Physics, 2007
We describe an efficient formulation allowing the use of ultrasoft pseudopotentials (USPPs) in plane wave based time-dependent density-functional theory. The practical steps required to implement USPP functionality within real time propagation schemes and linear-response schemes based on Lanczos algorithms are provided.
Brent G. Walker, Ralph Gebauer
openaire   +4 more sources

Time-Dependent Density Functional Theory

, 2022
Chaoyu Zhu
semanticscholar   +1 more source

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals.

Journal of Chemical Theory and Computation, 2019
Magnetic circular dichroism (MCD) spectra are able to provide insights to the geometric, electronic, and magnetic properties of chemical systems. However, they can be challenging to understand and simulate given the need to simultaneously treat both the ...
Shichao Sun, R. Beck, David B. Williams-Young, Xiaosong Li   +3 more
semanticscholar   +1 more source

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability.

Journal of Chemical Physics, 2018
Recent developments in nonlinear imaging microscopy show the need to implement new theoretical tools, which are able to characterize nonlinear optical properties in an efficient way.
Marc de Wergifosse, S. Grimme
semanticscholar   +1 more source

Energy transfer from intense laser pulse to dielectrics in time-dependent density functional theory

European Physical Journal D : Atomic, Molecular and Optical Physics, 2018
Energy transfer processes from a high-intensity ultrashort laser pulse to electrons in simple dielectrics, silicon, diamond, and α-quartz are theoretically investigated by first-principles calculations based on time-dependent density functional theory ...
A. Yamada, K. Yabana
semanticscholar   +1 more source

Time‐Dependent Density Functional Theory

, 2020
Miquel Huix‐Rotllant, N. Ferré, M. Barbatti   +2 more
semanticscholar   +1 more source

Time-dependent density functional theory

Energy Density Functional Methods for Atomic Nuclei, 2019
N. Schunck
semanticscholar   +1 more source

Density functional theory of time-dependent phenomena

2005
A density-functional formalism comparable to the theory of Hohenberg, Kohn and Sham is developed for electronic systems subject to time-dependent external fields. The formalism leads to a set of time-dependent Kohn-Sham equations which, in addition to the external potential, contain a time-dependent Hartree term and a local time-dependent exchange ...
E. K. U. Gross, John Francis Dobson, M. Petersilka   +2 more
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Approximate time-dependent density functional theory

Journal of Molecular Structure: THEOCHEM, 2009
Abstract In this contribution, we summarize recent advances in the development of the time-dependent density functional based tight-bind method (TD-DFTB). The scheme is characterized by (i) the use of a limited, usually minimal basis, (ii) a two-center approximation for the Kohn–Sham Hamiltonian, (iii) a second-order functional expansion of the total
openaire   +2 more sources