Results 61 to 70 of about 2,401,785 (234)
A density functional theory for ecology across scales
Nature Communications, 2023 Modelling diverse ecological phenomena across scales with a single mathematical framework is challenging. Here, the authors draw on density functional theory to develop a framework that bridges between mechanistic theories at fine scales and statistical ...
Martin-I. Trappe, Ryan A. Chisholm
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
Warming Up Density Functional Theory
, 2017 Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences.
A Kietzmann +23 more
core +1 more source
Multicomponent Density-Functional Theory [PDF]
, 2006 The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena.
E. K. U. Gross, R. van Leeuwen
openaire +3 more sources
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
Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 more
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Antioxidant Properties of Kynurenines: Density Functional Theory Calculations. [PDF]
PLoS Computational Biology, 2016 Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's ...
Aleksandr V Zhuravlev +3 more
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Symmetry energy in nuclear density functional theory [PDF]
, 2013 The nuclear symmetry energy represents a response to the neutron-proton asymmetry. In this survey we discuss various aspects of symmetry energy in the framework of nuclear density functional theory, considering both non-relativistic and relativistic self-
Nazarewicz, W. +3 more
core +4 more sources
Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
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