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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 67, 1989 - Issue 4
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Original Articles

Non-empirical pseudopotentials in the HF-LCAO approach to crystalline solids

Comparison to all-electron results

B. Silvi Laboratoire de Spectrochimie Moléculaire, Université Pierre et Marie Curie, 4 Place Jussieu, F-75230, Paris Cédex 05, France
,
M. Causà Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Università di Torino, Via Pietro Giuria 5, I 10125, Torino, Italy
,
R. Dovesi Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Università di Torino, Via Pietro Giuria 5, I 10125, Torino, Italy
&
C. Roetti Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Università di Torino, Via Pietro Giuria 5, I 10125, Torino, Italy
Pages 891-901 | Received 02 Aug 1988, Accepted 13 Feb 1989, Published online: 23 Aug 2006

Citations (21)

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B. Silvi, Z. Latajka & H. Ratajczak. (1993) Pseudopotential periodic hartree-fock investigation of potassium dihydrogen phosphate. Ferroelectrics 150:1, pages 303-311.
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Articles from other publishers (20)

Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament & Bernard Kirtman. (2022) CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. Journal of Chemical Theory and Computation 19:20, pages 6891-6932.
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T. Bredow, R.A. Evarestov & K. Jug. (2000) Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems. physica status solidi (b) 222:2, pages 495-516.
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Philippe Baranek & Joël Schamps. (1999) Influence of Electronic Correlation on Structural, Dynamic, and Elastic Properties of Mg 2 Si . The Journal of Physical Chemistry B 103:14, pages 2601-2606.
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Gennady L. Gutsev. 1998. 137 157 .
Ravindra Pandey & Amin Sutjianto. (1994) Study of structural phase transition in MgSe. Solid State Communications 91:4, pages 269-271.
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M. Causà & A. Zupan. (1994) Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals. Chemical Physics Letters 220:3-5, pages 145-153.
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A. Zupan, I. Petek, M. Causà & R. Dovesi. (1993) Elastic constants, phase transition, and electronic structure of strontium oxide SrO: An ab initio Hartree-Fock study . Physical Review B 48:2, pages 799-806.
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R Nada, J Stuart, G.D Price, C.R.A Catlow & R Dovesi. (1993) Comparative study of all-electron and core pseudo-potentials basis sets for periodic AB INITIO hartree-fock calculation: The case of MgSiO3-ilmenite. Journal of Physics and Chemistry of Solids 54:2, pages 281-287.
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John P. LaFemina. (1992) Total-energy calculations of semiconductor surface reconstructions. Surface Science Reports 16:4-5, pages 137-260.
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Peter Saalfrank. (1992) Quantum size effects in thin lead films. Surface Science 274:3, pages 449-456.
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B. Silvi, L-H. Jolly & Ph. D'Arco. (1992) Pseudopotential periodic Hartree-Fock study of the cristobalite to stishovite phase transition. Journal of Molecular Structure: THEOCHEM 260, pages 1-9.
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Y. Hannachi, J. C. Barthelat, L.‐H. Jolly, B. Silvi & Y. Bouteiller. (2004) Extended Gaussian‐type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS‐21 G Basis for Li to Ca and Ga to Kr atoms. International Journal of Quantum Chemistry 42:3, pages 509-521.
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Bernard Silvi, Marcel Allavena, Yacine Hannachi & Philippe D'Arco. (2005) Pseudopotential Periodic Hartree‐Fock Study of the Cristobalite Phases of Silica and Germanium Dioxide. Journal of the American Ceramic Society 75:5, pages 1239-1246.
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V. A. Nasluzov, G. L. Gutsev, V. V. Rivanenkov, K. M. Neiman & A. G. Anshits. (1992) Use of ab initio pseudopotentials for the assignment of boundary conditions of clusters modeling MgO. Journal of Structural Chemistry 33:2, pages 157-161.
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M. Causà, R. Dovesi & C. Roetti. (1991) Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors. Physical Review B 43:14, pages 11937-11943.
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Philippe D'Arco, Bernard Silvi, Carla Roetti & Roberto Orlando. (1991) Comparative study of spinel compounds: A pseudopotential periodic Hartree-Fock calculation of Mg 2 SiO 4 , Mg 2 GeO 4 , Al 2 MgO 4 , and Ga 2 MgO 4 . Journal of Geophysical Research: Solid Earth 96:B4, pages 6107-6112.
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B. Silvi. (1991) Application of quantum chemistry to geochemistry and geophysics. Journal of Molecular Structure: THEOCHEM 226:1-2, pages 129-145.
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B. Silvi, N. Fourati, R. Nada & C.R.A. Catlow. (1991) Pseudopotential periodic hartree-fock study of rutile TiO2. Journal of Physics and Chemistry of Solids 52:8, pages 1005-1009.
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Bernard Silvi, Philippe D’Arco & Mauro Causà. (1990) Periodic pseudopotential Hartree–Fock study of α-quartz structure SiO2 and GeO2. The Journal of Chemical Physics 93:10, pages 7225-7229.
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E Kotomin, A Shluger, M Causá, R Dovesi & F Ricca. (1990) The adsorption of SiO molecules on MgO Surfaces as a model for the silicon lever atomic force microscope (AFM). Surface Science 232:3, pages 399-406.
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