Results 51 to 60 of about 2,870,671 (335)

Finite Temperature Scaling in Density Functional Theory [PDF]

Mol. Phys. 114, 988 (2016), 2016
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related functionals from the equilibrium statistical mechanics of thermodynamics for an inhomogeneous system.
arxiv   +1 more source

Mathematical Elements of Density Functional Theory [PDF]

, 2022
We review some of the basic mathematical results about density functional theory.
arxiv   +1 more source

Partition density-functional theory [PDF]

Physical Review A, 2010
Revised version.
Kieron Burke, Peter Elliott, Morrel H. Cohen, Adam Wasserman   +3 more
openaire   +3 more sources

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

, 2017
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks
N. Mardirossian, M. Head‐Gordon
semanticscholar   +1 more source

Modeling of the spectroscopy of core electrons with density functional theory

WIREs Computational Molecular Science, 2021
The availability of X‐ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of core electrons to probe fundamental chemical, physical, and ...
N. Besley
semanticscholar   +1 more source

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

, 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

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, A. Gorling, A. Gorling, A. Gorling, A.K. Rajagopal, D.C. Langreth, D.C. Langreth, D.C. Langreth, D.J.W. Geldart, E.C.G. Stueckelberger, E.K.U. Gross, G. Jona-Lasinio, I.V. Tokatly, J. Alexandre, J. Goldstone, J. Harris, J. Harris, J. Polonyi, J.C. Slater, K. Sailer, K.G. Wilson, K.G. Wilson, K.G. Wilson, M. Gellman, M. Kreutz, M. Levy, M. Levy, M. Rasolt, M. Valiev, N. Goldenfeld, N.N. Bogoliubov, Nalewajski, O. Gunnarsson, P. Hohenberg, P.W. Anderson, R. Fukuda, R. Fukuda, R.P. Feynman, T. Kunihiro, W. Kohn, Y.A. Wang, Y.A. Wang   +41 more
core   +3 more sources

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, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. Castelli, S. Clark, A. D. Corso, Stefano de Gironcoli, T. Deutsch, J. K. Dewhurst, I. D. Marco, C. Draxl, M. Dulak, O. Eriksson, J. A. Flores-Livas, K. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E. Gross, A. Gulans, F. Gygi, D. Hamann, P. Hasnip, N. Holzwarth, D. Iuşan, D. Jochym, F. Jollet, Daniel M. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y. Kvashnin, I. L. M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C. Pickard, Ward Poelmans, Matt Probert, K. Refson, M. Richter, G. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, Sangeeta Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, Michiel J. van Setten, V. Speybroeck, J. Wills, J. Yates, Guo‐Xu Zhang, S. Cottenier   +68 more
semanticscholar   +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
doaj   +1 more source

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
doaj   +1 more source