Results 31 to 40 of about 1,338,720 (179)
Density-functional fluctuation theory of crowds
Nature Communications, 2018 Tools from statistical physics can be used to investigate a large variety of fields ranging from economics to biology. Here the authors first adapt density-functional theory to predict the distributions of crowds in new environments and then validate ...
J. Felipe Méndez-Valderrama +4 more
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Investigation of structure and vibrational properties of cyclobutane pirimidine dimer [PDF]
Hemijska Industrija, 2013 We performed a theoretical analysis of the structure and vibrational properties of cyclobutane pyrimidine dimer, which is the main product in a photochemical reaction involving two molecules of 1-methylthymine.
Petković Milena M. +2 more
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Scaled Density Functional Theory Correlation Functionals [PDF]
The Journal of Physical Chemistry A, 2007 We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J.
Mohammed M, Ghouri +2 more
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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.
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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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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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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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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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