Browsing by Author "Malrieu, J.P."
Now showing items 1-13 of 13
-
Article
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics Publising LLC, 2006)Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
- Article
-
Article
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
(American Institute of Physics Publising LLC, 2000)The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ...
-
Article
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
(American Institute of Physics Publising LLC, 2002)Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ...
-
Article
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(American Institute of Physics Publising LLC, 2002)Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve ...
-
Article
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(American Institute of Physics Publising LLC, 2009)In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present ...
-
Article
Approaches to dealing with high‐sized polynuclear systems with ab initio methods
(American Institute of Physics Publising LLC, 2007)This contribution sununarizes sorne of the theoretical strategies developed in the recent past to study systems with an ...
-
Article
Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
(American Institute of Physics Publising LLC, 2002)We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to ...
-
Article
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a ...
-
Article
Four-spin cyclic exchange in spin ladder cuprates
(American Physical Society, 2003)The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated ...
-
Article
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
-
Article
Origin and evaluation of the four-spin operators in magnetic lattices
(American Physical Society, 2004)The four-spin operators are suspected to have a significant amplitude and an impact on the collective properties in spin ...
-
Article
Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters
(American Physical Society, 2001)A series of accurate ab initio calculations on CupOq finite clusters, properly embedded in the Madelung potential of the ...