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Results: 1-9 |
Results: 9
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
Authors: Zicovich-Wilson, CM Dovesi, R Saunders, VR
Citation: Cm. Zicovich-wilson et al., A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations, J CHEM PHYS, 115(21), 2001, pp. 9708-9719
Analytical Hartree-Fock gradients for periodic systems
Authors: Doll, K Saunders, VR Harrison, NM
Citation: K. Doll et al., Analytical Hartree-Fock gradients for periodic systems, INT J QUANT, 82(1), 2001, pp. 1-13
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code
Authors: Civalleri, B D'Arco, P Orlando, R Saunders, VR Dovesi, R
Citation: B. Civalleri et al., Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code, CHEM P LETT, 348(1-2), 2001, pp. 131-138
The periodic Hartree-Fock method and its implementation in the CRYSTAL code
Authors: Dovesi, R Orlando, R Roetti, C Pisani, C Saunders, VR
Citation: R. Dovesi et al., The periodic Hartree-Fock method and its implementation in the CRYSTAL code, PHYS ST S-B, 217(1), 2000, pp. 63-88
Ab initio study of MF2 (M=Mn, Fe, Co,Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach
Authors: Moreira, IDR Dovesi, R Roetti, C Saunders, VR Orlando, R
Citation: Idr. Moreira et al., Ab initio study of MF2 (M=Mn, Fe, Co,Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach, PHYS REV B, 62(12), 2000, pp. 7816-7823
CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals
Authors: Pisani, C Dovesi, R Roetti, C Causa, M Orlando, R Casassa, S Saunders, VR
Citation: C. Pisani et al., CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals, INT J QUANT, 77(6), 2000, pp. 1032-1048
A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program
Authors: Orlando, R Dovesi, R Ugliengo, P Roetti, C Saunders, VR
Citation: R. Orlando et al., A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program, INT J INORG, 1(2), 1999, pp. 147-155
A density functional study of lithium bulk and surfaces
Authors: Doll, K Harrison, NM Saunders, VR
Citation: K. Doll et al., A density functional study of lithium bulk and surfaces, J PHYS-COND, 11(26), 1999, pp. 5007-5019
Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4
Authors: Chartier, A D'Arco, P Dovesi, R Saunders, VR
Citation: A. Chartier et al., Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4, PHYS REV B, 60(20), 1999, pp. 14042-14048
Risultati: 1-9 |