Results 81 to 90 of about 1,962,965 (375)
Time-dependent current density functional theory via time-dependent deformation functional theory: A constrained search formulation in the time domain [PDF]
, 2009 The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT).
Tokatly, I. V.
core +3 more sources
Noncollinear density functional theory
Physical Review Research, 2023 An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu +8 more
doaj +1 more source
Open problems in nuclear density functional theory [PDF]
, 2009 This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory, iii) a proper implementation of a density functional for an "intrinsic" rotational density, iv) the possible ...
arxiv +1 more source
Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems [PDF]
Phys. Rev. B 65 p. 113106 (2002), 2001 Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables (the current density and the superconducting order parameter, respectively) are included in the density-functional formalism.
arxiv +1 more source
The power of microRNA regulation—insights into immunity and metabolism
FEBS Letters, EarlyView.MicroRNAs are emerging as crucial regulators at the intersection of metabolism and immunity. This review examines how miRNAs coordinate glucose and lipid metabolism while simultaneously modulating T‐cell development and immune responses. Moreover, it highlights how cutting‐edge artificial intelligence applications can identify miRNA biomarkers ...
Stefania Oliveto +2 more
wiley +1 more source
Long-range excitations in time-dependent density functional theory
, 2006 Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation.
Almbladh C. O. +3 more
core +1 more source
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations. [PDF]
Journal of Chemical Theory and Computation, 2017 Electronic excitations can be efficiently analyzed in terms of the underlying Kohn-Sham (KS) electron-hole transitions. While such a decomposition is readily available in the linear-response time-dependent density-functional theory (TDDFT) approaches ...
Tuomas P. Rossi +4 more
semanticscholar +1 more source
New Journal of Physics, 2020 Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations.
C D Pemmaraju
doaj +1 more source
Computation, 2022 In this work, nonadiabatic exchange-correlation (XC) potentials for time-dependent density-functional theory (TDDFT) for strongly correlated materials are derived in the limits of strong and weak correlations.
Volodymyr Turkowski, Talat S. Rahman
doaj +1 more source
From dilute matter to the equilibrium point in the energy--density--functional theory [PDF]
, 2016 Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to equilibrium.
arxiv +1 more source