scholarly journals Computing total energies in complex materials using charge self-consistent DFT + DMFT

2014 ◽  
Vol 90 (23) ◽  
Author(s):  
Hyowon Park ◽  
Andrew J. Millis ◽  
Chris A. Marianetti
Keyword(s):  
Complex Materials ◽  
Self Consistent ◽  
Total Energies

scholarly journals Fast calculation of plasma prominent atomic magnitudes by using a new analytical potential for excited configurations

2002 ◽  
Vol 20 (1) ◽  
pp. 139-144 ◽  
Author(s):  
R. RODRÍGUEZ ◽  
J.G. RUBIANO ◽  
J.M. GIL ◽  
P. MARTEL ◽  
E. MÍNGUEZ
Keyword(s):  
Ground State ◽  
Energy Levels ◽  
Analytical Models ◽  
Special Importance ◽  
Fast Calculation ◽  
Transition Energies ◽  
Analytical Potential ◽  
Self Consistent ◽  
Total Energies

In this work, a new analytical potential for studying ions in excited configurations is presented, which is built up from a parametric potential for ions in a ground state. It is used to calculate atomic magnitudes of special importance in plasmas such as total energies, energy levels, and transition energies, for ions in excited configurations. The results are successfully compared with those obtained with both self-consistent or analytical models.

scholarly journals Spectra and total energies from self-consistent many-body perturbation theory

1998 ◽  
Vol 58 (19) ◽  
pp. 12684-12690 ◽  
Author(s):  
Arno Schindlmayr ◽  
Thomas J. Pollehn ◽  
R. W. Godby
Keyword(s):  
Perturbation Theory ◽  
Many Body ◽  
Self Consistent ◽  
Many Body Perturbation Theory ◽  
Total Energies

scholarly journals Электронная структура и обменные взаимодействия соединений RNi-=SUB=-4-=/SUB=-Co (R=Eu,Yb)

2018 ◽  
Vol 60 (9) ◽  
pp. 1641
Author(s):  
Л.Н. Граматеева ◽  
А.В. Лукоянов
Keyword(s):  
Electronic Structure ◽  
Exchange Interaction ◽  
Magnetic Moment ◽  
Theoretical Approach ◽  
Exchange Interactions ◽  
Type A ◽  
Cobalt Ion ◽  
Self Consistent ◽  
Metal Sublattice ◽  
Total Energies

AbstractThe electronic structure and the exchange interactions in EuNi_4Co and YbNi_4Co compounds have been calculated in terms of a theoretical approach with the inclusion of electronic correlations (LSDA + U method); the variants of substitution of cobalt ion for nickel in the 3 d lattice in both types of crystallographic positions 2 c and 3 g are considered. The total energies obtained in self-consistent calculations show that individual cobalt impurities are more preferably arranged in position of the 3 g type. A Co ion in RNi_4Co (R = Eu, Yb) is characterized by a significant magnetic moment, which leads to significant increase in the exchange interaction of Co and Ni ions in the 3 d metal sublattice.

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

1998 ◽  
Vol 58 (11) ◽  
pp. 7260-7268 ◽  
Author(s):  
M. Elstner ◽  
D. Porezag ◽  
G. Jungnickel ◽  
J. Elsner ◽  
M. Haugk ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Complex Materials ◽  
Materials Properties ◽  
Self Consistent ◽  
Tight Binding Method

Self-Consistent Electronic-Structure Calculations for Interface Geometries

1991 ◽  
Vol 253 ◽  
Author(s):  
Erik C. Sowa ◽  
J. M. MacLaren ◽  
X. -G. Zhang ◽  
A. Gonis
Keyword(s):  
Electronic Structures ◽  
Real Space ◽  
Energy Calculation ◽  
Planar Defects ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Total Energies ◽  
The Individual ◽  
Bloch’S Theorem ◽  
Structure Calculations

ABSTRACTWe describe a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfectcrystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method.

Total Energies from Numerical Self-Consistent Field Calculations

1964 ◽  
Vol 135 (4A) ◽  
pp. A969-A973 ◽  
Author(s):  
E. C. Snow ◽  
J. M. Canfield ◽  
J. T. Waber
Keyword(s):  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Total Energies

Calculated Transport and Magnetic Properties of some Perovskite Metallic Oxides AMO3

1997 ◽  
Vol 494 ◽  
Author(s):  
G. Santi ◽  
T. Jarlborg
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structural Deformation ◽  
Fermi Surfaces ◽  
Metallic Oxides ◽  
Self Consistent ◽  
Lmto Method ◽  
Total Energies ◽  
Structure Calculations

ABSTRACTWe study some compounds of the perovskite (or pseudo-cubic perovskite) series AMO3, where M is a transition metal and A is Ca, Sr, or Nd, by LSDA self-consistent electronic structure calculations with the LMTO method. Transport and magnetic properties, as well as Fermi surfaces are calculated. These materials exhibit sharp density of states features in the vicinity of the Fermi level that strongly affect their transport and magnetic properties and make them very sensitive to structural deformation and stoichiometry. Calculated total energies are very close for anti-ferromagnetic and ferromagnetic solutions. This explains qualitatively the magnetoresistive anomalies shown by this family of compounds.

scholarly journals Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

2021 ◽  
Vol 155 (4) ◽  
pp. 044109
Author(s):  
Emmanuel Giner ◽  
Diata Traore ◽  
Barthélemy Pradines ◽  
Julien Toulouse
Keyword(s):  
Dipole Moments ◽  
Basis Set ◽  
Self Consistent ◽  
Total Energies

GaAs Total Energy Tight Binding Hamiltonians for use in Molecular Dynamics

1990 ◽  
Vol 193 ◽  
Author(s):  
Jeremy Broughton ◽  
Mark Pederson ◽  
Dimitrios Papaconstantopoulos ◽  
David Singh
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Tight Binding ◽  
Large Data ◽  
Matrix Elements ◽  
Energy Matrix ◽  
Self Consistent ◽  
Total Energies ◽  
Local Density Functional ◽  
Semi Empirical

ABSTRACTA self-consistent non-orthogonal semi-empirical tight binding Hamiltonian is proposed for GaAs, or any sp system, which is simple, reliable, transferable, accurate and fast to evaluate. Matrix elements are functions of charges, distances between atoms and simple cosines of angles between s and p-electron densities and interatomic vectors which maintain the simplicity of Slater-Koster parameterizations. The tight binding scheme is fit against a large data base of local density functional derived total energies for systems of differing coordination and geometry. The Hamiltonian fulfills the correct Virial constraint, invokes the physically correct relationship between overlap and kinetic energy matrix elements and defines charges via Mulliken or Löwdin schemes. Such Hamiltonians will allow the reliable simulation of statistical mechanically interesting systems of order hundred or more atoms over physically useful periods of time of order tens to hundreds of thousands of time steps within not unreasonable supercomputer budgets.

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