Results 291 to 300 of about 1,382,098 (332)

Dynamical detuning of rabi oscillations in adiabatic time-dependent density functional theory

, 2011
Johanna I. Fuks, N. Helbig, I. V. Tokatly, Ángel Rubio   +3 more
openalex   +1 more source

Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo-Te-Nb-O M1 Catalyst Using Density Functional Theory. [PDF]

ACS Omega
Sen K, Schäfer A, Rosowski F, Sharapa DI, Studt F.   +4 more
europepmc   +1 more source

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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
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Dispersionless Density Functional Theory

Physical Review Letters, 2009
A new density functional (DF) method is proposed for calculations of intermolecular interaction energies. The exchange-correlation functional was optimized in such a way that the method recovers the interaction energies with the dispersion (including exchange-dispersion) component subtracted and therefore our approach is named the dispersionless DF ...
Katarzyna, Pernal, Rafał, Podeszwa, Konrad, Patkowski, Krzysztof, Szalewicz   +3 more
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Density-functional theory vs density-functional fits

The Journal of Chemical Physics, 2022
Kohn–Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades. The earliest DFT approximations were based on uniform electron gas models completely free of empirical parameters. Tremendous improvements were made by incorporating
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Density Cumulant Functional Theory

The Journal of Chemical Physics, 2006
Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2.
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Density functional theory for superconductors

International Journal of Quantum Chemistry, 1988
A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
, Oliveira, , Gross, , Kohn
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Annual Review of Physical Chemistry, 2003
▪ Abstract  Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Density-Functional Theory

2022
A density functional theory representation.
Tuan Hung Nguyen, Ahmad R. T. Nugraha, Riichiro Saito   +2 more
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Relativistic density functional theory

2005
In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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