Progress in time-dependent density-functional theory
ME Casida, M Huix-Rotllant - Annual review of physical …, 2012 - annualreviews.org
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
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 …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N Tancogne-Dejean, MJT Oliveira… - The Journal of …, 2020 - pubs.aip.org
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
[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 …
Making ab initio QED functional (s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling
Strong light–matter coupling provides a promising path for the control of quantum matter
where the latter is routinely described from first principles. However, combining the …
where the latter is routinely described from first principles. However, combining the …
Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory
Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …
theoretical chemistry, and practical implications range from the interpretation of atto‐and …
Optimized effective potential for quantum electrodynamical time-dependent density functional theory
We propose an orbital exchange-correlation functional for applying time-dependent density
functional theory to many-electron systems coupled to cavity photons. The time nonlocal …
functional theory to many-electron systems coupled to cavity photons. The time nonlocal …
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 …
dependent electronic many-body problem which is widely used for calculating excitation …
Accelerated broadband spectra using transition dipole decomposition and Padé approximants
We present a method for accelerating the computation of UV–visible and X-ray absorption
spectra in large molecular systems using real-time time-dependent density functional theory …
spectra in large molecular systems using real-time time-dependent density functional theory …
Adiabatic approximation in nonperturbative time-dependent density-functional theory
We construct the exact exchange-correlation potential of time-dependent density-functional
theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field …
theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field …