Works matching IS 00207608 AND DT 2003 AND VI 91 AND IP 2

Results: 32

A complex defect studied through DFT: The Fe3O2− pair in KMgF3.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 197, doi. 10.1002/qua.10385

By:

Aramburu, J. A.;
García‐Lastra, J. M.;
Barriuso, M. T.;
Moreno, M.

Publication type:

Article

AddRemove: A new link model for use in QM/MM studies.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 177, doi. 10.1002/qua.10463

By:

Swart, Marcel

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 65, doi. 10.1002/qua.10460

By:

Alonso, J. A..;
Trickey, S. B.

Publication type:

Article

Development of the exact exchange scheme using a basis set framework.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 157, doi. 10.1002/qua.10459

By:

Fernández, J. J.;
Tablero, C.;
Wahnón, P.

Publication type:

Article

Possible spin configurations and magnetism in BaCoO3 perovskite.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 252, doi. 10.1002/qua.10456

By:

López Cacheiro, J.;
Iglesias, M.;
Pardo, V.;
Baldomir, D.;
Arias, J. E.

Publication type:

Article

Transcorrelated self-consistent calculation for electronic systems with variational Monte Carlo method.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 184, doi. 10.1002/qua.10455

By:

Umezawa, Naoto;
Tsuneyuki, Shinji

Publication type:

Article

Association simulation by a metallic CarParrinello dynamics.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 165, doi. 10.1002/qua.10454

By:

Kawamoto, Syuhei;
Oda, Tatsuki;
Hamada, Ikutaro

Publication type:

Article

Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 270, doi. 10.1002/qua.10452

By:

Bromley, S. T.;
Catlow, C. R. A.

Publication type:

Article

Dual transformation for non-BornOppenheimer time-dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 105, doi. 10.1002/qua.10440

By:

Ohta, Y.;
Maki, J.;
Nagao, H.;
Kono, H.;
Fujimura, Y.

Publication type:

Article

Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: Loc.3 approximation.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 67, doi. 10.1002/qua.10434

By:

Fadda, Elisa;
Casida, Mark E.;
Salahub, Dennis R.

Publication type:

Article

Exchange correlation energy as a function of the orbital occupancies: Implementation on first principles local orbital methods.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 151, doi. 10.1002/qua.10432

By:

Pou, P.;
Oszwałdowski, R.;
Vázquez, H.;
Pérez, R.;
Flores, F.;
Ortega, J.

Publication type:

Article

Density functional theory from the extreme limits of correlation.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 145, doi. 10.1002/qua.10431

By:

Seidl, Michael

Publication type:

Article

Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange KohnSham potentials.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 131, doi. 10.1002/qua.10425

By:

Della Sala, Fabio;
Görling, Andreas

Publication type:

Article

Ab initio calculations of magnetic properties of FeCr trilayer as a function of ferromagnetic slab thickness.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 245, doi. 10.1002/qua.10421

By:

Pereiro, M.;
Baldomir, D.;
Man'kovsky, S.;
Arias, J.

Publication type:

Article

First-principles study of inter-nitrogen interaction energy of Cu(100)- c(2 × 2)N surface.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 211, doi. 10.1002/qua.10419

By:

Yoshimoto, Yoshihide;
Tsuneyuki, Shinji

Publication type:

Article

Many-fermion systems: Differential equations and kinetic energy functionals for different confining potentials.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 119, doi. 10.1002/qua.10418

By:

Howard, I. A.;
March, N. H.

Publication type:

Article

Two-dimensional electron gas: Correlation energy versus density and spin polarization.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 126, doi. 10.1002/qua.10416

By:

Gori‐Giorgi, Paola;
Attaccalite, Claudio;
Moroni, Saverio;
Bachelet, Giovanni B.

Publication type:

Article

Ferromagnetic instabilities in atomically thin lithium and sodium wires.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 239, doi. 10.1002/qua.10414

By:

Bergara, A.;
Neaton, J. B.;
Ashcroft, N. W.

Publication type:

Article

Nonlocal WDA functional capable of describing the image potential of a metallic surface.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 139, doi. 10.1002/qua.10413

By:

García‐González, P.;
Alvarellos, J. E.;
Chacón, E.;
Tarazona, P.

Publication type:

Article

Density functional calculation of photoabsorption in metal clusters using an exchange-correlation potential with correct asymptotic behavior.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 263, doi. 10.1002/qua.10412

By:

Torres, M. B.;
Balbás, L. C.

Publication type:

Article

Optical excitations of Si by time-dependent density functional theory based on exact-exchange KohnSham band structure.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 257, doi. 10.1002/qua.10411

By:

Kim, Yong‐Hoon;
Städele, Martin;
Görling, Andreas

Publication type:

Article

First principles calculations of the formation energy of Cr/Al vacancies in spinel-type MgCr2O4 and MgAl2O4.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 208, doi. 10.1002/qua.10407

By:

Moriwake, Hiroki;
Tanaka, Isao;
Oba, Fumiyasu;
Koyama, Yukinori;
Adachi, Hirohiko

Publication type:

Article

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 113, doi. 10.1002/qua.10405

By:

Peirs, K.;
Van Neck, D.;
Waroquier, M.

Publication type:

Article

Is the vanadium(001) surface magnetic? Pseudopotential toward all-electron calculations.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 230, doi. 10.1002/qua.10402

By:

Robles, R.;
Izquierdo, J.;
Vega, A.;
Balbás, L. C.

Publication type:

Article

Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations: Atoms.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 94, doi. 10.1002/qua.10401

By:

Ludeña, Eduardo V.;
Karasiev, Valentin V.;
Echevarría, Lorenzo

Publication type:

Article

Properties of simple metals beyond the local density approximation of density functional theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 224, doi. 10.1002/qua.10399

By:

Almeida, L. M.;
Fiolhais, Carlos;
Causà, M.

Publication type:

Article

Thickness-dependent interface magnetism of Fe/Cr/Fe trilayers.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 234, doi. 10.1002/qua.10398

By:

Man'kovsky, S. V.;
Baldomir, D.;
Pereiro, M.

Publication type:

Article

MIKA: Multigrid-based program package for electronic structure calculations.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 171, doi. 10.1002/qua.10397

By:

Torsti, T.;
Heiskanen, M.;
Puska, M. J.;
Nieminen, R. M.

Publication type:

Article

Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 84, doi. 10.1002/qua.10395

By:

Pollet, R.;
Colonna, F.;
Leininger, T.;
Stoll, H.;
Werner, H.‐J.;
Savin, A.

Publication type:

Article

DFT-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-Tc superconductors.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 216, doi. 10.1002/qua.10390

By:

Fritsche, L.;
Pérez‐Jiménez, A. J.;
Reinert, T.

Publication type:

Article

DFT study of the JahnTeller impurity Rh2+ in octahedral symmetry.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 202, doi. 10.1002/qua.10389

By:

Barriuso, M. T.;
García Fernández, P.;
Aramburu, J. A.;
Moreno, M.

Publication type:

Article

First-principles elastic properties of BAs.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 191, doi. 10.1002/qua.10387

By:

Herrera‐Cabrera, M. J.;
Rodríguez‐Hernández, P.;
Muñoz, A.

Publication type:

Article

Works matching IS 00207608 AND DT 2003 AND VI 91 AND IP 2

A complex defect studied through DFT: The Fe<sup>3</sup>O<sup>2−</sup> pair in KMgF<sub>3</sub>.

AddRemove: A new link model for use in QM/MM studies.

Preface.

Development of the exact exchange scheme using a basis set framework.

Possible spin configurations and magnetism in BaCoO<sub>3</sub> perovskite.

Transcorrelated self-consistent calculation for electronic systems with variational Monte Carlo method.

Association simulation by a metallic CarParrinello dynamics.

Magnetism and energetics of the 4d bimetallic cluster Pd<sub>6</sub>Ru<sub>6</sub>.

Dual transformation for non-BornOppenheimer time-dependent density functional theory.

Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: Loc.3 approximation.

Exchange correlation energy as a function of the orbital occupancies: Implementation on first principles local orbital methods.

Density functional theory from the extreme limits of correlation.

Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange KohnSham potentials.

Ab initio calculations of magnetic properties of FeCr trilayer as a function of ferromagnetic slab thickness.

First-principles study of inter-nitrogen interaction energy of Cu(100)- c(2 × 2)N surface.

Many-fermion systems: Differential equations and kinetic energy functionals for different confining potentials.

Two-dimensional electron gas: Correlation energy versus density and spin polarization.

Ferromagnetic instabilities in atomically thin lithium and sodium wires.

Nonlocal WDA functional capable of describing the image potential of a metallic surface.

Density functional calculation of photoabsorption in metal clusters using an exchange-correlation potential with correct asymptotic behavior.

Optical excitations of Si by time-dependent density functional theory based on exact-exchange KohnSham band structure.

First principles calculations of the formation energy of Cr/Al vacancies in spinel-type MgCr<sub>2</sub>O<sub>4</sub> and MgAl<sub>2</sub>O<sub>4</sub>.

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems.

Is the vanadium(001) surface magnetic? Pseudopotential toward all-electron calculations.

Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations: Atoms.

Properties of simple metals beyond the local density approximation of density functional theory.

Thickness-dependent interface magnetism of Fe/Cr/Fe trilayers.

MIKA: Multigrid-based program package for electronic structure calculations.

Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory.

DFT-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-T<sub>c</sub> superconductors.

DFT study of the JahnTeller impurity Rh<sup>2+</sup> in octahedral symmetry.

First-principles elastic properties of BAs.