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Oxidation and Chlorination Reaction Characteristics: A Density Functional Theory Perspective toward the Fundamental Understanding of Etching of Ruthenium and Tantalum Surfaces. [PDF]
ACS OmegaVaradwaj PR, Imamura Y, Asahi R.
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Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications. [PDF]
J Phys Chem ASharma M +4 more
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Density functional theory for superconductors
International Journal of Quantum Chemistry, 1988A 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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Conceptual Density Functional Theory
Chemical Reviews, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul +2 more
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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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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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Embedding wave function theory in density functional theory
The Journal of Chemical Physics, 2006We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial ...
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The density in density functional theory
Journal of Molecular Structure: THEOCHEM, 2010Abstract The paper begins with the definition of the electron density given by Schrodinger in 1926 and traces its use and many applications directed at the understanding of the properties of matter to its present day role in density functional theory and the development of the quantum mechanics of an open system.
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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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A conundrum for density functional theory
Science, 2017DFT studies may sometimes get the right results for the wrong ...
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