Results 251 to 260 of about 5,440,548 (293)
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Physical Review Letters, 1992
Since the inception of Density Functional Theory (DFT) the remarkable success of the Local Density Approximation (LDA) has been difficult to improve in a systematic way. Originally Hohenberg, Kohn and Sham introduced LDA as the first term in a gradient expansion of the exchange-correlation energy functional[1].
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Since the inception of Density Functional Theory (DFT) the remarkable success of the Local Density Approximation (LDA) has been difficult to improve in a systematic way. Originally Hohenberg, Kohn and Sham introduced LDA as the first term in a gradient expansion of the exchange-correlation energy functional[1].
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Density functions and density functionals
Philosophical Magazine B, 1994Abstract This paper is concerned with the electron density and other ‘property densities’ and, through the use of concrete examples, touches upon some of the fundamental aspects of density functional theory (DFT) that are seldom considered. In particular, this paper considers what density functions are needed in discussing observable electronic ...
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Density Cumulant Functional Theory
The Journal of Chemical Physics, 2006Starting 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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Dispersionless Density Functional Theory
Physical Review Letters, 2009A 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 +3 more
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Conceptual Density Functional Theory
Chemical Reviews, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul +2 more
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2001
Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Wave-function–density relationship in density-functional theory
Physical Review A, 2000Recently, there has been some controversy about the results of two papers, one by Liu and Parr [Chem. Phys. Lett. 278, 341 (1997)] and one by Nesbet [Phys. Rev. A 58, R12 (1998)]. It is pointed out that the two problems have the same origin, which is the fact that the wave-function\char21{}density\char21{}wave-function mapping in density-functional ...
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Relativistic density functional theory
2005In 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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Dispersionless Nonhybrid Density Functional
Journal of Chemical Theory and ComputationA dispersion-corrected density functional theory (DFT+D) method has been developed. It includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional paired with a literature-parametrized dispersion function. The functional's 9 adjustable parameters were optimized using a training set of 589 benchmark interaction energies.
Atta Ur Rehman, Krzysztof Szalewicz
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Constraints on density functionals and density functional derivatives
The Journal of Chemical Physics, 1999In order to improve approximations to density functionals such as the exchange–correlation functional, Exc[ρ], and the independent Fermion kinetic energy functional, Ts[ρ], it is essential to have information on the behavior of the exact functionals. Any approximation should then be made to satisfy these conditions.
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