Results 51 to 60 of about 1,962,516 (359)
Pair density functional theory — a generalized density functional theory [PDF]
Physics Letters A, 1994 Abstract The idea of a pair density functional theory for fermions is presented. Whereas in the conventional Hohenberg-Kohn-Sham theory for the ground state of an interacting N-particle system the particle density is the key quantity and the sum of the kinetic and the interaction energy is a universal functional of this density, here the pair ...
Paul Ziesche, Paul Ziesche
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Effective action and density functional theory [PDF]
, 2002 The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator functional of ...
.R.G. Parr +41 more
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A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
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, 1999 A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. 80,
B. Hammer, L. B. Hansen, J. Nørskov
semanticscholar +1 more source
Reproducibility in density functional theory calculations of solids
Science, 2016 A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation ...
K. Lejaeghere +68 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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Density-functional theory of polar insulators [PDF]
, 1996 We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent.
C. O. Almbladh +19 more
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Nonabelian density functional theory
, 1999 Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven.
Callaway J +14 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
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