Real-time time-dependent electronic structure theory

X Li, N Govind, C Isborn, AE DePrince III… - Chemical …, 2020 - ACS Publications
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Real‐time time‐dependent electronic structure theory

JJ Goings, PJ Lestrange, X Li - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

[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 …

Charge transfer in time-dependent density functional theory

NT Maitra - Journal of Physics: Condensed Matter, 2017 - new.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 …

[图书][B] Nonequilibrium Green's Functions Approach to Inhomogeneous Systems

K Balzer, M Bonitz - 2012 - books.google.com
Page 1 Lecture Notes in Physics 867 Karsten Balzer Michael Bonitz Nonequilibrium Green's
Functions Approach to Inhomogeneous Systems © Springer Page 2 Lecture Notes in Physics …

Electron dynamics with real‐time time‐dependent density functional theory

MR Provorse, CM Isborn - International Journal of Quantum …, 2016 - Wiley Online Library
Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …

A brief compendium of time-dependent density functional theory

CA Ullrich, Z Yang - Brazilian Journal of Physics, 2014 - Springer
Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …

Universal dynamical steps in the exact time-dependent exchange-correlation potential

P Elliott, JI Fuks, A Rubio, NT Maitra - Physical review letters, 2012 - APS
We show that the exact exchange-correlation potential of time-dependent density-functional
theory displays dynamical step structures that have a spatially nonlocal and time nonlocal …

Effect of nonresonant states in near-resonant two-photon ionization of hydrogen

X Zhang, Y Zhou, Y Liao, Y Chen, J Liang, Q Ke, M Li… - Physical Review A, 2022 - APS
By numerically solving the three-dimensional time-dependent Schrödinger equation, two-
photon ionization of hydrogen is investigated at the near-resonant frequencies of the 1 s-2 p …

Excited state absorption from real-time time-dependent density functional theory

SA Fischer, CJ Cramer, N Govind - Journal of chemical theory and …, 2015 - ACS Publications
The optical response of excited states is a key property used to probe photophysical and
photochemical dynamics. Additionally, materials with a large nonlinear absorption cross …