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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Microhartree precision in density functional theory calculations [PDF]
Physical Review B, 2018 To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely unrelated numerical approaches, multi-resolution analysis (MRA) and linear combination of atomic orbitals, yield ...
Gulans, Andris +2 more
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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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Giant Magnetoelectric Coupling in Multiferroic PbTi1–xVxO3 from Density Functional Calculations [PDF]
ACS Omega, 2019 Lokanath Patra +3 more
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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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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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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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Occupation numbers in density-functional calculations [PDF]
Physical Review B, 1995 10 pages, Revtex, accepted for publication by Phys.Rev ...
Valiev, M. M., Fernando, G. W.
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Dielectric Response of Hydrogenated Borophene Monolayers from First-Principles Density Functional Theory Calculations [PDF]
ACS OmegaArpita Varadwaj +5 more
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