Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single and binary component solids [PDF]
, 2014 A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications.
Maekawa, Tomoya +3 more
core +2 more sources
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Physical Review ResearchSeveral methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and ...
Alberto Carta +4 more
doaj +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2019 The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away
Tanwawan Duangthongyou +5 more
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Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations
Crystals, 2020 Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer.
Rafael Barbas +4 more
doaj +1 more source
Equation of state of metallic hydrogen from Coupled Electron-Ion Monte Carlo simulations
, 2009 We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and pressure ...
Carlo Pierleoni +3 more
core +1 more source
Synthesis and Characterization of Three-Coordinate Ni(III)-Imide Complexes [PDF]
, 2011 A new family of low-coordinate nickel imides supported by 1,2-bis(di-tert-butylphosphino)ethane was synthesized. Oxidation of nickel(II) complexes led to the formation of both aryl- and alkyl-substituted nickel(III)-imides, and examples of both types ...
Anderson, John S. +5 more
core +2 more sources
Many-electron calculations of the phase stability of ZrO_{2} polymorphs
Physical Review Research, 2020 Zirconia (ZrO_{2}) has been well studied experimentally for decades, but still poses a severe challenge for computational approaches. We present thorough many-electron benchmark calculations within the random-phase approximation framework of the phase ...
Wernfried Mayr-Schmölzer +4 more
doaj +1 more source
Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
, 2014 We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculations with local potentials and hybrid functionals.
Erhart, Paul +3 more
core +1 more source
Density functional theory of the phase diagram of maximum density droplets in two-dimensional quantum dots in a magnetic field [PDF]
, 1997 We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field.
A. H. MacDonald +12 more
core +2 more sources
Thermodynamic Parameters of PbTe Crystals: DFT-Calculations
Фізика і хімія твердого тіла, 2016 Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters.
D. M. Freik +2 more
doaj +1 more source