L. Pueyo

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Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case
Hirshfeld surfaces as approximations to interatomic surfaces
Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
Theoretical explanation of the uniform compressibility behavior observed in oxide spinels
Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals
Effects of a quantum crystal potential on the derivation of electron gas interionic energies
Static simulations of Cu + centers in alkali halides
Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3
Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach
LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS
The theory of electronic separability and the properties of impurities and defects in ionic crystals
THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3
THEORETICAL D-D SPECTRUM OF CR3+MGO
THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALS
ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETS
BASIS-SETS GENERATION - RELATION BETWEEN ADAMOWICZ AND THE MAXIMUM OVERLAP METHOD
CORE PROJECTION EFFECTS IN NEAR-ABINITIO VALENCE CALCULATIONS .2. GROUND-STATE GEOMETRY OF OCTAHEDRAL CHROMIUM (CHROMIUM-I, CHROMIUM-II, CHROMIUM-III, AND CHROMIUM-IV) HEXAFLUORIDES
REDUCTION OF ORBITAL SETS
THE MAXIMUM OVERLAP METHOD - A GENERAL AND EFFICIENT SCHEME FOR REDUCING BASIS-SETS - APPLICATION TO THE GENERATION OF APPROXIMATE AOS FOR THE 3D TRANSITION-METAL ATOMS AND IONS