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Results: 1-18 |
Results: 18
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers, EUR PHY J B, 21(3), 2001, pp. 375-381
Heisenberg Hamiltonian for poly-ynes. Extraction and tests
Authors: Ghailane, R Malrieu, JP Maynau, D
Citation: R. Ghailane et al., Heisenberg Hamiltonian for poly-ynes. Extraction and tests, J PHYS CH A, 105(13), 2001, pp. 3365-3370
Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters - art. no. 214520
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters - art. no. 214520, PHYS REV B, 6321(21), 2001, pp. 4520
Real-space renormalization group with effective interactions - art. no. 085110
Authors: Malrieu, JP Guihery, N
Citation: Jp. Malrieu et N. Guihery, Real-space renormalization group with effective interactions - art. no. 085110, PHYS REV B, 6308(8), 2001, pp. 5110
Introduction of n-electron valence states for multireference perturbation theory
Authors: Angeli, C Cimiraglia, R Evangelisti, S Leininger, T Malrieu, JP
Citation: C. Angeli et al., Introduction of n-electron valence states for multireference perturbation theory, J CHEM PHYS, 114(23), 2001, pp. 10252-10264
Metal-metal bond length variability in Co-3(dipyridylamide)(4)Cl-2: Bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study
Authors: Rohmer, MM Strich, A Benard, M Malrieu, JP
Citation: Mm. Rohmer et al., Metal-metal bond length variability in Co-3(dipyridylamide)(4)Cl-2: Bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study, J AM CHEM S, 123(37), 2001, pp. 9126-9134
Excitation energy dedicated molecular orbitals. Method and applications tomagnetic systems
Authors: Calzado, CJ Malrieu, JP Cabrero, J Caballol, R
Citation: Cj. Calzado et al., Excitation energy dedicated molecular orbitals. Method and applications tomagnetic systems, J PHYS CH A, 104(49), 2000, pp. 11636-11643
New approach to the state-specific multireference coupled-cluster formalism
Authors: Adamowicz, L Malrieu, JP Ivanov, VV
Citation: L. Adamowicz et al., New approach to the state-specific multireference coupled-cluster formalism, J CHEM PHYS, 112(23), 2000, pp. 10075-10084
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
Authors: Calzado, CJ Sanz, JF Malrieu, JP
Citation: Cj. Calzado et al., Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems, J CHEM PHYS, 112(11), 2000, pp. 5158-5167
A multi-reference coupled cluster formalism for the study of the lowest eigenstates of Hubbard Hamiltonians
Authors: Jani, Z Malrieu, JP
Citation: Z. Jani et Jp. Malrieu, A multi-reference coupled cluster formalism for the study of the lowest eigenstates of Hubbard Hamiltonians, CHEM P LETT, 329(1-2), 2000, pp. 119-129
Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems, CHEM P LETT, 317(3-5), 2000, pp. 404-413
On a mixed Moller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction
Authors: Angeli, C Cimiraglia, R Malrieu, JP
Citation: C. Angeli et al., On a mixed Moller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction, CHEM P LETT, 317(3-5), 2000, pp. 472-480
Approximation of an infinite periodic system by a self-consistent embedding of a finite cluster: The dressed-cluster method
Authors: Wind, P Guihery, N Malrieu, JP
Citation: P. Wind et al., Approximation of an infinite periodic system by a self-consistent embedding of a finite cluster: The dressed-cluster method, PHYS REV B, 59(4), 1999, pp. 2556-2563
Local character of magnetic coupling in ionic solids
Authors: Moreira, IDR Illas, F Calzado, CJ Sanz, JF Malrieu, JP Ben Amor, N Maynau, D
Citation: Idr. Moreira et al., Local character of magnetic coupling in ionic solids, PHYS REV B, 59(10), 1999, pp. R6593-R6596
Perturbatively selected CI as an optimal source for externally corrected CCSD
Authors: Peris, G Planelles, J Malrieu, JP Paldus, J
Citation: G. Peris et al., Perturbatively selected CI as an optimal source for externally corrected CCSD, J CHEM PHYS, 110(24), 1999, pp. 11708-11716
Correlation energies obtained from symmetry-adapted versus symmetry-brokenHartree-Fock solutions in a model delocalized one-dimensional system
Authors: Reinhardt, P Malrieu, JP
Citation: P. Reinhardt et Jp. Malrieu, Correlation energies obtained from symmetry-adapted versus symmetry-brokenHartree-Fock solutions in a model delocalized one-dimensional system, J CHEM PHYS, 110(2), 1999, pp. 755-761
Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides
Authors: Calzado, CJ Sanz, JF Malrieu, JP Illas, F
Citation: Cj. Calzado et al., Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides, CHEM P LETT, 307(1-2), 1999, pp. 102-108
Ab initio correlation corrections to the Hartree-Fock quasi band-structureof periodic systems employing Wannier-type orbitals
Authors: Albrecht, M Reinhardt, P Malrieu, JP
Citation: M. Albrecht et al., Ab initio correlation corrections to the Hartree-Fock quasi band-structureof periodic systems employing Wannier-type orbitals, THEOR CH AC, 100(1-4), 1998, pp. 241-252
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