Results 141 to 150 of about 811,421 (270)

Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models. [PDF]

RSC Adv, 2023
Hancock AC, Goerigk L.
europepmc   +1 more source

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms [PDF]

, 2013
Maria Hellgren, E. K. U. Gross
openalex   +1 more source

Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory. [PDF]

J Comput Chem, 2022
Medves M, Fronzoni G, Stener M.
europepmc   +1 more source

Retardation in electron dynamics simulations based on time-dependent density functional theory

, 2018
Xiaojing Wu, Aurélio Alvarez-Ibarra, Dennis R. Salahub, Aurélien de la Lande   +3 more
openalex   +2 more sources

Applying the Liouville–Lanczos method of time-dependent density-functional theory to warm dense matter

Matter and Radiation at Extremes
Ab initio modeling of dynamic structure factors (DSF) and related density response properties in the warm dense matter (WDM) regime is a challenging computational task.
Zhandos A. Moldabekov, Sebastian Schwalbe, Thomas Gawne, Thomas R. Preston, Jan Vorberger, Tobias Dornheim   +5 more
doaj   +1 more source

Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy. [PDF]

J Phys Chem Lett, 2023
Moitra T, Konecny L, Kadek M, Rubio A, Repisky M.   +4 more
europepmc   +1 more source

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons [PDF]

, 2007
Miguel A. L. Marques, Alberto Castro, Giuliano Malloci, Giacomo Mulas, Silvana Botti   +4 more
openalex   +1 more source

Beyond Born-Oppenheimer Time-Dependent Density Functional Theory

ArXiv
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density $|χ({\bdu R},t)|^2$, the conditional electronic density $n_{\bdu R}(\br,t)$, and the current density $\bm J_{\bdu R}(\br ...
Li, Chen, Requist, Ryan, Gross, E. K. U.
openaire   +2 more sources

Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. [PDF]

J Phys Chem A, 2022
Di Grande S, Ciofini I, Adamo C, Pagliai M, Cardini G.   +4 more
europepmc   +1 more source

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems

, 2016
Nicholas A. Besley
openalex   +1 more source