Results 51 to 60 of about 2,072,080 (375)
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
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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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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
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GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Química Nova, 2022 Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani +2 more
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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
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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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Quantum fluid-dynamics from density functional theory [PDF]
, 2001 A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory.
Brack, M., Kümmel, S.
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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
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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 +4 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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