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 …
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 …
Molecular modes of attosecond charge migration
First-principles calculations are employed to elucidate the modes of attosecond charge
migration (CM) in halogenated hydrocarbon chains. We use constrained density functional …
migration (CM) in halogenated hydrocarbon chains. We use constrained density functional …
Electron dynamics with real‐time time‐dependent density functional theory
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 …
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron–nuclear dynamics and pump–probe spectroscopy …
The increasing need to simulate the dynamics of photoexcited molecular systems and
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
Attosecond charge migration with TDDFT: Accurate dynamics from a well-defined initial state
We investigate the ability of time-dependent density functional theory (TDDFT) to capture
attosecond valence electron dynamics resulting from sudden X-ray ionization of a core …
attosecond valence electron dynamics resulting from sudden X-ray ionization of a core …
Comparison of length, velocity, and symmetric gauges for the calculation of absorption and electric circular dichroism spectra with real-time time-dependent density …
J Mattiat, S Luber - Journal of Chemical Theory and Computation, 2022 - ACS Publications
A velocity and symmetric gauge implementation for real-time time-dependent density
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …
Recent advances in real-time time-dependent density functional theory simulations of plasmonic nanostructures and plasmonic photocatalysis
Plasmonic catalysis provides a possible means for driving chemical reactions under
relatively mild conditions. Rational design of these systems is impeded by the difficulty in …
relatively mild conditions. Rational design of these systems is impeded by the difficulty in …