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Recent developments in classical density functional theory: Internal energy functional and diagrammatic structure of fundamental measure theory [PDF]

Condensed Matter Physics, 2012
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density functional theory ...
M. Schmidt, M. Burgis, W.S.B. Dwandaru, G. Leithall, P. Hopkins   +4 more
doaj   +3 more sources

Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory [PDF]

The European Physical Journal A, 2010
The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB ...
A. Baran, A. Baran, A. Mamdouh, A. Staszczak, A. Staszczak, A. Staszczak, A.S. Umar, B. Giraud, E. Kh. Yuldashbaeva, G. Do Dang, H. Flocard, J. Bartel, J. Dechargé, J. Dobaczewski, J. Dobaczewski, J.L. Egido, M. Baranger, M. Bender, M. Bender, M. Stoitsov, M.R. Hestenes, M.V. Stoitsov, P. Bonche, P. Möller, P.-G. Reinhard, R. Glowinski, R.Y. Cusson, S.J. Krieger, S.S. Ali, T. Duguet, W. Nazarewicz, W. Younes, W.D. Myers, W.H. Bassichis, W.H. Bassichis   +34 more
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Double hybrid density-functional theory using the Coulomb-attenuating method [PDF]

International Journal of Quantum Chemistry, 2014
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].
Cornaton, Yann, Fromager, Emmanuel
core   +3 more sources

Optimized Effective Potential Method in Current-Spin Density Functional Theory [PDF]

Physical Review A, 2006
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom.
E. Engel, E. K. U. Gross, E. Orestes, N. Helbig, S. Kurth, S. Pittalis, T. Grabo, T. Kreibich   +7 more
core   +2 more sources

Density Functional Theory versus the Hartree Fock Method: Comparative Assessment [PDF]

Physica Scripta, 2003
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT).
A Z Msezane, Amusia M Ya, Amusia M Ya, Amusia M Ya, Amusia M Ya, Amusia M Ya, Bardeen J, Burke K, Dzuba V A, Hartree D R, Hartree D R, Landau L D, Landau L D, M Ya Amusia, Parr R G, V R Shaginyan   +15 more
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Multistate Density Functional Theory: Theory, Methods, and Applications. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
ABSTRACT A quantum theory of density functionals and its applications is presented. By introducing a matrix density of rank as the fundamental variable, a one‐to‐one correspondence has been established between and the Hamiltonian matrix representing electronic states—that is, a matrix density functional .
Lu Y, Gao J.
europepmc   +2 more sources

Nuclear level density from relativistic density functional theory and combinatorial method

Physics Letters B
Nuclear level density is calculated with the combinatorial method based on the relativistic density functional theory including pairing correlations. The Strutinsky method is adopted to smooth the total state density in order to refine the prediction at ...
X.F. Jiang, X.H. Wu, P.W. Zhao, J. Meng
doaj   +3 more sources

Study on Adsorption and Separation of Gas in Metal-organic Framework Materials Based on Density Functional Theory [PDF]

E3S Web of Conferences, 2021
This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput ...
Zhehua Du, Xin Lin
doaj   +1 more source

A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Molecules, 2021
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave ...
Peikun Zheng, Chenru Ji, Fuming Ying, Peifeng Su, Wei Wu   +4 more
doaj   +1 more source

Range‐separated multiconfigurational density functional theory methods [PDF]

WIREs Computational Molecular Science, 2021
AbstractRange‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by partitioning of the electron interaction operator into long‐ and short‐range components and modeling them with WFT and DFT, respectively.
Pernal, Katarzyna, Hapka, Michał
openaire   +1 more source