Results 61 to 70 of about 596,267 (361)

Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

, 2020
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Gould, T, Pittalis, S
core   +1 more source

Dynamical density functional theory for circle swimmers

New Journal of Physics, 2017
The majority of studies on self-propelled particles and microswimmers concentrates on objects that do not feature a deterministic bending of their trajectory.
Christian Hoell, Hartmut Löwen, Andreas M Menzel   +2 more
doaj   +1 more source

“Ensemblization” of density functional theory

The Journal of Chemical Physics
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with different particle numbers, or excited states.
Tim Gould, Leeor Kronik, Stefano Pittalis   +2 more
openaire   +3 more sources

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

, 2021
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for ...
Donald, Truhlar, Laura, Gagliardi, Aleksandr, Lykhin   +2 more
core   +1 more source

Computational complexity of time-dependent density functional theory

New Journal of Physics, 2014
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield, M-H Yung, D G Tempel, S Boixo, A Aspuru-Guzik   +4 more
doaj   +1 more source

Time-dependent density functional theory for periodic systems [PDF]

, 2001
In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions.
Kootstra, Freddie,, Kootstra, Freddie
core  

Semi-classical limit of the Levy–Lieb functional in Density Functional Theory [PDF]

, 2018
Final version to appear in Comptes rendus de l'Académie des Sciences, Mathématiques.International audienceIn a recent work, Bindini and De Pascale have introduced a regularization of $N$-particle symmetric probabilities which preserves their one-particle
Lewin, Mathieu, Mathieu Lewin
core   +1 more source

An upstream open reading frame regulates expression of the mitochondrial protein Slm35 and mitophagy flux

FEBS Letters, EarlyView.
This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva, Ariann E. Mendoza‐Martínez, P. Abril Medina‐Flores, Carlos Campero‐Basaldua, Alexander DeLuna, Soledad Funes   +5 more
wiley   +1 more source

Recent Progress in Lattice Density Functional Theory

Computation, 2019
Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and to ...
T. S. Müller, W. Töws, G. M. Pastor
doaj   +1 more source

Pair Densities in Density Functional Theory [PDF]

Multiscale Modeling & Simulation, 2015
30 ...
Huajie Chen, Gero Friesecke
openaire   +3 more sources