Understanding and Reducing Errors in Density Functional Calculations [PDF]
Physical Review Letters, 2013 We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations, the density-driven error dominates. Examples range from calculations of electron affinities to preferred geometries
Kim, Min-Cheol +2 more
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A deep equivariant neural network approach for efficient hybrid density functional calculations [PDF]
Nature CommunicationsHybrid density functional calculations are essential for accurate description of electronic structure, yet their widespread use is restricted by the substantial computational cost.
Zechen Tang +9 more
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Density Functional Theory Calculations [PDF]
, 2021 This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate ...
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A standard grid for density functional calculations [PDF]
Chemical Physics Letters, 1993 Abstract An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SG-1 is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry.
Peter M.W Gill +2 more
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Giant Magnetoelectric Coupling in Multiferroic PbTi1–xVxO3 from Density Functional Calculations [PDF]
ACS Omega, 2019 Lokanath Patra +3 more
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Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
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Antioxidant Properties of Kynurenines: Density Functional Theory Calculations. [PDF]
PLoS Computational Biology, 2016 Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's ...
Aleksandr V Zhuravlev +3 more
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Noncollinear magnetism in density functional calculations [PDF]
Physical Review B, 2007 We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The expression for the generalized exchange-correlation potential matrix elements is derived for general functionals ...
Peralta, Juan E. +2 more
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Correlation between asymmetric profiles in slits and standard prewetting lines [PDF]
Papers in Physics, 2009 The adsorption of Ar on substrates of Li is investigated within the framework of a density functional theory which includes an effective pair potential recently proposed.
Leszek Szybisz, Salvador A. Sartarelli
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Density functional calculations for4He droplets [PDF]
Zeitschrift für Physik D Atoms, Molecules and Clusters, 1995 15 pages, REVTEX, 10 figures available upon request or at http://anubis.science.unitn.it/~dalfovo/papers/papers ...
Casas, M. +4 more
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