CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

Abstract CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations. CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography. The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

[1]  I. P. R. Moreira,et al.  Ab initio periodic approach to electronic structure and magnetic exchange in A 2 CuO 2 X 2 (A=Ca,Sr and X=F,Cl) high-T c superconductor parent compounds , 2003 .

[2]  Roberto Dovesi,et al.  Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO 3 , 2001 .

[3]  P. Schwerdtfeger,et al.  Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data , 2001 .

[4]  K. Doll,et al.  Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions , 2004, cond-mat/0402666.

[5]  R. Dovesi,et al.  On the electrostatic potential in linear periodic polymers , 1994 .

[6]  M. Catti,et al.  Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure. , 2001, Physical review letters.

[7]  Roberto Dovesi,et al.  Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems , 2003, J. Comput. Chem..

[8]  Feil,et al.  Extracting charge density distributions from diffraction data: a model study on urea , 2000, Acta crystallographica. Section B, Structural science.

[9]  Zucheng Li,et al.  Ab initio calculation of experimental structure factors for Ni(NH3)4(NO2)2 , 2000 .

[10]  Guang Wu,et al.  Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies: Application to Glycylglycine, dl-Histidine, and dl-Proline and Comparison with Theory , 2000 .

[11]  R. Dovesi,et al.  CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study , 2001 .

[12]  Roberto Dovesi,et al.  Characterization of the electronic structure of crystalline compounds through their localized Wannier functions , 2002 .

[13]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[14]  R. Orlando,et al.  The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study. , 2004, The Journal of chemical physics.

[15]  Roberto Dovesi,et al.  Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method† , 1980 .

[16]  N. M. Harrison,et al.  The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄) , 2001 .

[17]  Bartolomeo Civalleri,et al.  The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code , 2004, J. Comput. Chem..

[18]  R. Dovesi,et al.  Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations , 2003 .

[19]  R. Dovesi,et al.  A periodic ab initio study of the structure and relative stability of silica polymorphs , 1998 .

[20]  R Dovesi,et al.  Local-MP2 electron correlation method for nonconducting crystals. , 2005, The Journal of chemical physics.

[21]  J. Muscat,et al.  The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and Hybrid functional treatments of exchange and correlation , 2002 .

[22]  R. Dovesi,et al.  The phase transition in alkaline-earth oxides: a comparison of ab initio Hartree-Fock and density functional calculations , 1998 .

[23]  R. Dovesi,et al.  On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions , 1992 .

[24]  Marco Milanesio,et al.  Vitamin C at 120 K: experimental and theoretical study of the charge density 1 Dedicated to Linus Pauling, a giant in chemistry and in life. 1 , 1997 .

[25]  Roberto Dovesi,et al.  ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS. I. THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS , 1998 .