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Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…

Chemical Physics · Physics 2018-08-01 J. Garhammer , F. Hofmann , R. Armiento , S. Kümmel

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…

Chemical Physics · Physics 2025-09-12 Anna Baranova , Neepa T. Maitra

We present a unitary framework for dissipative quantum dynamics that can be efficiently applied to large-scale Fermi systems. The method introduces local Hermitian operators that emulate frictional forces while strictly preserving the…

Nuclear Theory · Physics 2025-12-16 J. E. Alba-Arroyo , Daniel Pęcak , Michael McNeil Forbes , Gabriel Wlazłowski

Excitonic effects in the optical absorption spectra of solids can be described with time-dependent density-functional theory (TDDFT) in the linear-response regime, using a simple class of approximate, long-range corrected (LRC)…

Materials Science · Physics 2025-04-10 Jared R. Williams , Carsten A. Ullrich

We use the Boltzmann equation in the relaxation time approximation to study the expansion of a dilute Fermi gas at unitarity. We focus, in particular, on the approach to the hydrodynamic limit. Our main finding are: i) In the regime that…

Statistical Mechanics · Physics 2013-05-29 Kevin Dusling , Thomas Schaefer

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…

Materials Science · Physics 2007-05-23 Peter Elliott , Kieron Burke , Filipp Furche

Among the various numerical techniques to study the physics of strongly correlated quantum many-body systems, the self-energy functional approach (SFA) has become increasingly important. In its previous form, however, SFA is not applicable…

Quantum Gases · Physics 2011-08-15 Enrico Arrigoni , Michael Knap , Wolfgang von der Linden

In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…

Materials Science · Physics 2016-07-27 M. Grüning , D. Sangalli , C. Attaccalite

We introduce regular series expansion for weakly- and moderately-correlated fermionic systems, based on Fluctuating Local Field approach. The method relies on the explicit account of leading fluctuating mode(s) and is therefore suitable for…

Strongly Correlated Electrons · Physics 2024-12-25 Ya. S. Lyakhova , S. D. Semenov , A. I. Lichtenstein , A. N. Rubtsov

We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…

Chemical Physics · Physics 2015-08-12 Pierre-François Loos

Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…

Other Condensed Matter · Physics 2008-08-29 Roi Baer

We extend to finite temperature the time-dependent effective theory for the Goldstone field (the phase of the pair field) $ \theta $ which is appropriate for a superfluid containing one species of fermions with s-wave interactions,…

Superconductivity · Physics 2009-10-31 Ian J. R. Aitchison , Dominic J. Lee , Georgios Metikas

Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is…

Chemical Physics · Physics 2016-08-24 Kai Luo , Johanna I. Fuks , Neepa T. Maitra

Energy transfer processes from a high-intensity ultrashort laser pulse to electrons in simple dielectrics, silicon, diamond, and $\alpha$-quartz are theoretically investigated by first-principles calculations based on time-dependent density…

Optics · Physics 2019-05-22 Atsushi Yamada , Kazuhiro Yabana

We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…

Materials Science · Physics 2010-03-22 Arun K. Rajam , Paul Hessler , Christian Gaun , Neepa T. Maitra

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply.…

Materials Science · Physics 2016-08-31 Neepa T. Maitra , Ivo Souza , Kieron Burke

The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…

Chemical Physics · Physics 2025-07-02 Muhammed A. Dada , Sarah Pak , Matthew N. Ward , Megan Simons , Daniel R. Nascimento

This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…

Mesoscale and Nanoscale Physics · Physics 2009-11-07 C. A. Ullrich , G. Vignale

We present the results of a variational calculation of the frequencies of the low-lying Landau two-fluid hydrodynamic modes in a trapped Fermi superfluid gas at unitarity. Landau's two-fluid hydrodynamics is expected to be the correct…

Other Condensed Matter · Physics 2008-12-12 Edward Taylor , Hui Hu , Xia-Ji Liu , Allan Griffin

An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…

Mesoscale and Nanoscale Physics · Physics 2009-11-10 Gianluca Stefanucci , Carl-Olof Almbladh