Charge transfer in time-dependent density functional theory
NT Maitra - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
Time-dependent density-functional description of nuclear dynamics
T Nakatsukasa, K Matsuyanagi, M Matsuo… - Reviews of modern …, 2016 - APS
The basic concepts and recent developments in the time-dependent density-functional
theory (TDDFT) for describing nuclear dynamics at low energy are presented. The symmetry …
theory (TDDFT) for describing nuclear dynamics at low energy are presented. The symmetry …
[HTML][HTML] Perspective: Fundamental aspects of time-dependent density functional theory
NT Maitra - The Journal of Chemical Physics, 2016 - pubs.aip.org
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 …
functional theory has had a tremendous impact on calculations of electronic spectra and …
SALMON: Scalable ab-initio light–matter simulator for optics and nanoscience
Abstract SALMON (Scalable Ab-initio Light–Mattersimulator for Optics and Nanoscience,
http://salmon-tddft. jp) is a software package for the simulation of electron dynamics and …
http://salmon-tddft. jp) is a software package for the simulation of electron dynamics and …
Modeling fast electron dynamics with real-time time-dependent density functional theory: Application to small molecules and chromophores
The response of matter to external fields forms the basis for a vast wealth of fundamental
physical processes ranging from light harvesting to nanoscale electron transport. Accurately …
physical processes ranging from light harvesting to nanoscale electron transport. Accurately …
Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
We apply the coupled dynamics of time-dependent density functional theory and Maxwell
equations to the interaction of intense laser pulses with crystalline silicon. As a function of …
equations to the interaction of intense laser pulses with crystalline silicon. As a function of …
Kohn–Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations
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 …
electron–hole transitions. While such a decomposition is readily available in the linear …
Double and charge-transfer excitations in time-dependent density functional theory
NT Maitra - Annual review of physical chemistry, 2022 - annualreviews.org
Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …
calculations of spectra and response properties in physics, chemistry, and biology, with its …
Determining the optimum thickness for high harmonic generation from nanoscale thin films: An ab initio computational study
S Yamada, K Yabana - Physical Review B, 2021 - APS
We theoretically investigate high harmonic generation (HHG) from silicon thin films with
thicknesses from a few atomic layers to a few hundreds of nanometers, to determine the …
thicknesses from a few atomic layers to a few hundreds of nanometers, to determine the …
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
We present a method suitable for large-scale accurate simulations of excited state dynamics
within the framework of time-dependent density functional theory (DFT). This is achieved by …
within the framework of time-dependent density functional theory (DFT). This is achieved by …