Time-dependent density-functional theory: concepts and applications

CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

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 …

Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI …

ZL Cai, MJ Crossley, JR Reimers… - The Journal of …, 2006 - ACS Publications
While density functional theory (DFT) has been proven to be extremely useful for the
prediction of thermodynamic and spectroscopic properties of molecules, to date most …

Time-dependent density functional theory

MAL Marques, EKU Gross - A Primer in Density Functional Theory, 2003 - Springer
Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg …

M Isegawa, R Peverati, DG Truhlar - The Journal of chemical physics, 2012 - pubs.aip.org
We report a test of 30 density functionals, including several recent ones, for their predictions
of 69 singlet-to-singlet excitation energies of 11 molecules. The reference values are …

Dynamic properties of the warm dense electron gas based on path integral Monte Carlo simulations

P Hamann, T Dornheim, J Vorberger, ZA Moldabekov… - Physical Review B, 2020 - APS
There is growing interest in warm dense matter (WDM), an exotic state on the border
between condensed matter and plasmas. Due to the simultaneous importance of quantum …

Excited states from time-dependent density functional theory

P Elliott, K Burke, F Furche - arXiv preprint cond-mat/0703590, 2007 - arxiv.org
Time-dependent density functional theory (TDDFT) is presently enjoying enormous
popularity in quantum chemistry, as a useful tool for extracting electronic excited state …

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

P Norman - Physical chemistry chemical physics, 2011 - pubs.rsc.org
The development of electronic response theory in quantum chemistry has been reviewed,
starting from the early 1970's and reaching the current state-of-the-art. The general theory …

Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

L Lacombe, NT Maitra - npj Computational Materials, 2023 - nature.com
Time-dependent density functional theory continues to draw a large number of users in a
wide range of fields exploring myriad applications involving electronic spectra and …

Density functional calculations of nanoscale conductance

M Koentopp, C Chang, K Burke… - Journal of Physics …, 2008 - new.iopscience.iop.org
Density functional calculations for the electronic conductance of single molecules are now
common. We examine the methodology from a rigorous point of view, discussing where it …