Results 51 to 60 of about 1,809,685 (327)
Universal Functionals in Density Functional Theory
, 2022 Final version of a chapter to appear in the book "Density Functional Theory - Modeling, Mathematical Analysis, Computational Methods, and Applications", edited by Eric Canc\`es and Gero Friesecke ...
Lewin, Mathieu +2 more
openaire +3 more sources
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
Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj +1 more source
Local-spin-density functional for multideterminant density functional theory
, 2006 Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range coulombic tail.
A. Savin +9 more
core +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
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Dynamic density functional theory of multicomponent cellular membranes
Physical Review Research, 2023 We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be extended to ...
L. G. Stanton +6 more
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
L. Domingo +2 more
semanticscholar +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 +2 more
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Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]
شیمی کاربردی روز, 2016 In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر +1 more
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Physical Chemistry, Chemical Physics - PCCP, 2017 We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput., 2011, 7, 291], it allows assessment across a
L. Goerigk +5 more
semanticscholar +1 more source