Real-time time-dependent electronic structure theory
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 …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Real‐time time‐dependent electronic structure theory
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 …
for investigating time‐dependent molecular responses and electronic dynamics. Since its …
The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
Propagators for the time-dependent Kohn–Sham equations: Multistep, Runge–Kutta, exponential Runge–Kutta, and commutator free Magnus methods
We examine various integration schemes for the time-dependent Kohn–Sham equations.
Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear …
Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear …
Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response
We simulate X-ray absorption spectra at elemental K-edges using time-dependent density
functional theory (TDDFT) in both its conventional linear-response implementation and its …
functional theory (TDDFT) in both its conventional linear-response implementation and its …
Density-functional theory for electronic excited states
JM Herbert - Theoretical and computational photochemistry, 2023 - Elsevier
This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …
A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations
PA Martínez, T Vock, LR Kharchi… - Computer Physics …, 2024 - Elsevier
We report a new Multi-GPU (Graphical Processor Unit) implementation of real-time time-
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
Simulating electron dynamics in polarizable environments
We propose a methodology for simulating attosecond electron dynamics in large molecular
systems. Our approach is based on the combination of real time time-dependent-density …
systems. Our approach is based on the combination of real time time-dependent-density …
Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method
An implementation of real‐time time‐dependent density functional theory (RT‐TDDFT)
within the TURBOMOLE program package is reported using Gaussian‐type orbitals as basis …
within the TURBOMOLE program package is reported using Gaussian‐type orbitals as basis …
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
J Mattiat, S Luber - The Journal of chemical physics, 2018 - pubs.aip.org
We investigate approaches for the calculation of (resonance) Raman spectra in a real-time
time-dependent density functional theory (RT-TDDFT) framework. Several short time …
time-dependent density functional theory (RT-TDDFT) framework. Several short time …