CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

(2014) A. Mahmoud et al.   PHYSICAL REVIEW B

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

(2013) Anders Østergaard Madsen et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

(2013) V. Lacivita et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

(2013) Cédric Carteret et al.   JOURNAL OF CHEMICAL PHYSICS

Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts

(2013) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

(2013) J. Baima et al.   Journal of Physical Chemistry C

Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids

(2013) Philippe D’Arco et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the use of symmetry in configurational analysis for the simulation of disordered solids

(2013) Sami Mustapha et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Challenging chemical concepts through charge density of molecules and crystals

(2013) Carlo Gatti   PHYSICA SCRIPTA

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

(2013) Khaled E. El-Kelany et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoelasticity of crystals from theoretical simulations

(2013) A. Erba et al.   PHYSICAL REVIEW B

Piezoelectricity of SrTiO3: Anab initiodescription

(2013) A. Erba et al.   PHYSICAL REVIEW B

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic study

(2012) Anna Maria Ferrari et al.   COMPUTATIONAL MATERIALS SCIENCE

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

(2012) Claudio M. Zicovich-Wilson et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer

(2012) Valentina Lacivita et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach

(2012) Cesare Pisani et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

(2012) Roberto Orlando et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

(2012) M J Lucero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

(2012) Cesare Pisani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Harmonic Debye-Waller analysis of anharmonic vibrations

(2012) D. J. Safarik et al.   PHYSICAL REVIEW B

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Hydrothermal Growth and Structural Studies of Si1–xGexO2Single Crystals

(2011) V. Ranieri et al.   INORGANIC CHEMISTRY

Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method

(2011) Matteo Ferrabone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

(2011) Lorenzo Maschio   Journal of Chemical Theory and Computation

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Isotope-Effect in the Phase Transition of KH2PO4: New Insights from Ab Initio Path-Integral Simulations

(2011) Varadharajan Srinivasan et al.   Journal of Physical Chemistry C

Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory

(2011) María M. Branda et al.   Journal of Physical Chemistry C

Anisotropy of the electron momentum distribution inα-quartz investigated by Compton scattering andab initiosimulations

(2011) Cesare Pisani et al.   PHYSICAL REVIEW B

Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

(2011) A. Erba et al.   PHYSICAL REVIEW B

Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme

(2011) Matteo Ferrabone et al.   PHYSICAL REVIEW B

Construction of an optimal GGA functional for molecules and solids

(2011) Philipp Haas et al.   PHYSICAL REVIEW B

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

(2011) I. J. Bush et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

(2010) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates

(2010) Albert Rimola et al.   Journal of Chemical Theory and Computation

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

(2010) Cesare Pisani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

(2010) Alessandro Erba et al.   PHYSICAL REVIEW B

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in theCRYSTALcode

(2009) Valentina Lacivita et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme

(2009) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the static electronic second hyperpolarizability or χ(3) tensor of three-dimensional periodic compounds with a local basis set

(2009) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

(2009) Elon Weintraub et al.   Journal of Chemical Theory and Computation

Review: environmental friendly lead-free piezoelectric materials

(2009) P. K. Panda   JOURNAL OF MATERIALS SCIENCE

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine

(2009) A. M. Ferrari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Periodic DFT modeling of bulk and surface properties of MgCl2

(2009) Raffaele Credendino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A fundamental connection between symmetry and spatial localization properties of basis sets

(2009) Claudio M. Zicovich-Wilson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson et al.   Journal of Chemical Theory and Computation

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B