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Density-functional calculations for grain boundaries in aluminum
Physical Review B, 1994The plane-wave pseudopotential (PWPP) method is used to perform density-functional-theory (DFT) calculations for two grain boundaries in aluminum studied previously using the embedded-atom method (EAM) and high-resolution transmission electron microscopy: (1) a \ensuremath{\Sigma}=11 (11\ifmmode\bar\else\textasciimacron\fi{}3)129\ifmmode^\circ\else ...
, Wright, , Atlas
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Relativistic all-electron density functional calculations
Journal of Computational Chemistry, 1999The current status of relativistic density functional theory is reviewed. For most applications relevant to chemistry, relativistic corrections to the electron interaction and radiative corrections are not important, and the (four-component) Dirac–Kohn–Sham model can be viewed as a reference.
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Performance of parallel TURBOMOLE for density functional calculations
Journal of Computational Chemistry, 1998The parallelization of density functional treatments of molecular electronic energy and first-order gradients is described, and the performance is documented. The quadrature required for exchange correlation terms and the treatment of exact Coulomb interaction scales virtually linearly up to 100 nodes.
Arnim, Malte von, Ahlrichs, Reinhart
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Approximate occupation functions for density-functional calculations
Physical Review B, 1997The density-functional free energy can be written in a form that is stationary with respect to variations in the occupation function. For this reason it is useful to look for approximate occupation functions that are sufficiently close to the Fermi function that accuracy is not compromised and yet have advantages for computation.
D. M. C. Nicholson, X.-G. Zhang
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Density Functional Calculations of Thermochemical Equilibria
The Journal of Physical Chemistry A, 1998Computationally practical quantum-mechanical methods are needed in order to determine the ideal-gas thermodynamic properties of moderate-size molecules. In this work, we attempt to utilize density functional theory with B3LYP functional to calculate thermodynamic quantities of organic molecules of moderate sizes and to apply the results to characterize
Hansong Cheng +3 more
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Accurate density functional calculations on large systems
International Journal of Quantum Chemistry, 1996Efforts to compute accurate all-electron density-functional energies for large molecules and clusters using Gaussian basis sets are reviewed and their use in fullerene science described. The foundation of this effort, variational fitting, is described first.
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Density Functional Calculations of Molecular Bond Energies
The Journal of Chemical Physics, 1986The calculation of molecular bond energies is a sensitive test of exchange-correlation approximations in density functional theory. The well known local density approximation (LDA) gives excellent bond lengths and vibrational frequencies, but seriously overestimates dissociation energies.
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Density functional calculations for the structure of vortices in superfluid4He
Journal of Low Temperature Physics, 1992The structure of a rectilinear vortex in superfluid {sup 4}He at zero temperature is studied using a Density Functional method. The superfluid circulation is included via the Feynman-Onsager approximation. The energy and the density profile of a vortex are predicted for several values of the external pressure.
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The density functional calculations of clusters ()
Physics Letters A, 2010Jian-Ning Ding +7 more
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Dispersion-Corrected Density Functional Calculations
2006Lin, I-Chun +4 more
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