CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then five next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06 and CRYSTAL09. CRYSTAL14 is a major release and the most relevant new features are: - Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme - Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...) - Raman and IR intensities through a CPHF/KS approach - Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems - New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids - Automatic generation of fullerene-like structures - New tools to model low-dimensionality systems (nanorods, nanoparticles, ...) - New tools for the treatment of solid solutions - Improved Massive-parallel version (MPPcrystal - distributed memory) - Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting syste- ms at the L-MP2 correlated level and Double-Hybrids - Internal interface to TOPOND for topological analysis of the charge density. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials. The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). Point symmetries compatible with translation symmetry are provided for molecules. Helical symmetry is now available (up to order 48). Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, or the creation of a supercell with a defect, or nanotubes (1D system) from a single-layer slab model (2D system). The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids: structural features, vibrational properties, electronic structure, magnetic properties, dielectric properties, elastic properties. A list of applications in solid state chemistry and physics are available: www.crystal.unito.it/compounds.php

CRYSTAL14

DOVESI, Roberto;ROETTI, Carla;ORLANDO, Roberto;CIVALLERI, Bartolomeo;
2014

Abstract

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then five next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06 and CRYSTAL09. CRYSTAL14 is a major release and the most relevant new features are: - Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme - Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...) - Raman and IR intensities through a CPHF/KS approach - Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems - New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids - Automatic generation of fullerene-like structures - New tools to model low-dimensionality systems (nanorods, nanoparticles, ...) - New tools for the treatment of solid solutions - Improved Massive-parallel version (MPPcrystal - distributed memory) - Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting syste- ms at the L-MP2 correlated level and Double-Hybrids - Internal interface to TOPOND for topological analysis of the charge density. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials. The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). Point symmetries compatible with translation symmetry are provided for molecules. Helical symmetry is now available (up to order 48). Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, or the creation of a supercell with a defect, or nanotubes (1D system) from a single-layer slab model (2D system). The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids: structural features, vibrational properties, electronic structure, magnetic properties, dielectric properties, elastic properties. A list of applications in solid state chemistry and physics are available: www.crystal.unito.it/compounds.php
CRYSTAL14 v1.0
Dipartimento di Chimica
http://www.crystal.unito.it
ab initio modeling; Solid state simulation; periodic calculation; Hartree-Fock; Density Functional Theory
R. Dovesi; V. R. Saunders; C. Roetti; R. Orlando; C. M. Zicovich-Wilson; F. Pascale; B. Civalleri; K. Doll; N. M. Harrison; I. J. Bush; P. D’Arco; M. Llunell; M. Causà; Y. Noël
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/147589
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