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 …
interacting electronic many-body systems formally exactly and in a practical and efficient …
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 …
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 …
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 …
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 …
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 …
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
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 …
between condensed matter and plasmas. Due to the simultaneous importance of quantum …
Excited states from time-dependent density functional theory
Time-dependent density functional theory (TDDFT) is presently enjoying enormous
popularity in quantum chemistry, as a useful tool for extracting electronic excited state …
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 …
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
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 …
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 …
common. We examine the methodology from a rigorous point of view, discussing where it …