Quantum-mechanical condensed matter simulations with CRYSTAL

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals

(2017) Giuseppe Sansone et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

(2017) A. Erba et al.   Journal of Chemical Theory and Computation

Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations

(2017) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Comparison between cluster and supercell approaches: the case of defects in diamond

(2017) Simone Salustro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Piezooptic coefficients and acoustooptic efficiency of TGS crystals

(2017) B Mytsyk et al.   Ukrainian Journal of Physical Optics

Radical damage in lipids investigated with the fragment molecular orbital method

(2016) Mandy C. Green et al.   CHEMICAL PHYSICS LETTERS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Serpentine polymorphism: a quantitative insight from first-principles calculations

(2016) Raffaella Demichelis et al.   CRYSTENGCOMM

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

(2016) Janus J. Eriksen et al.   JOURNAL OF CHEMICAL PHYSICS

Manganese-centered tubular boron cluster – MnB16−: A new class of transition-metal molecules

(2016) Tian Jian et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches

(2016) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

(2016) Khaled E. El-Kelany et al.   Journal of Physical Chemistry C

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

(2016) Simone Salustro et al.   Journal of Physical Chemistry C

Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets

(2016) Nicolás Otero et al.   Journal of Physical Chemistry C

Resolution of the Band Gap Prediction Problem for Materials Design

(2016) Jason M. Crowley et al.   Journal of Physical Chemistry Letters

Photoelectron Spectra of Aqueous Solutions from First Principles

(2016) Alex P. Gaiduk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Piezo-optic and elasto-optic effects in lead molibdate crystals

(2016) B. Mytsyk et al.   OPTICAL MATERIALS

The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features

(2016) Alessandro Erba   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

(2016) Simone Salustro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

(2016) J. Maul et al.   THEORETICAL CHEMISTRY ACCOUNTS

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

(2016) Jacopo Baima et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Elucidating the fundamental forces in protein crystal formation: the case of crambin

(2016) Massimo Delle Piane et al.   Chemical Science

AWESoMe: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids

(2015) Daniel Muñoz-Santiburcio et al.   COMPUTER PHYSICS COMMUNICATIONS

A Vanadium Chalcogenide Dicubane

(2015) Tianyang Li et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective

(2015) Hong Jiang   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

(2015) Matteo Gerosa et al.   JOURNAL OF CHEMICAL PHYSICS

Piezo-optic tensor of crystals from quantum-mechanical calculations

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

(2015) Matteo Gerosa et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the dynamic first electronic hyperpolarizability β(−ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

(2015) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

(2015) J. Maul et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme

(2015) Michel Rérat et al.   Journal of Chemical Theory and Computation

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

(2015) Anna Maria Ferrari et al.   Journal of Chemical Theory and Computation

Development of minimized mixing molecular orbital method for designing organic ferromagnets

(2015) Xun Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

(2015) Kh. E. El-Kelany et al.   Journal of Physical Chemistry C

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

(2015) Arindam Bankura et al.   MOLECULAR PHYSICS

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

(2015) Nicolas Ferré et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

(2015) Matteo Gerosa et al.   PHYSICAL REVIEW B

Simple screened exact-exchange approach for excitonic properties in solids

(2015) Zeng-hui Yang et al.   PHYSICAL REVIEW B

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations

(2015) Jacopo Baima et al.   PHYSICS AND CHEMISTRY OF MINERALS

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

(2015) Rebecca Sure et al.   ChemistryOpen

First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

(2014) Gianfranco Pacchioni   CATALYSIS LETTERS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

(2014) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

(2014) A. Mahmoud et al.   JOURNAL OF CHEMICAL PHYSICS

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

(2014) A. Erba   JOURNAL OF CHEMICAL PHYSICS

Dielectric-dependent screened Hartree–Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations

(2014) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study

(2014) Marco De La Pierre et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

(2014) Massimo Delle Piane et al.   Journal of Physical Chemistry C

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

(2014) Mauro Prencipe et al.   JOURNAL OF RAMAN SPECTROSCOPY

Occupation matrix control of d- and f-electron localisations using DFT + U

(2014) Jeremy P. Allen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

(2014) Yves Noël et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elasticity of grossular–andradite solid solution: an ab initio investigation

(2014) Valentina Lacivita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Ab initiostudy of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition

(2014) Steve Schmerler et al.   PHYSICAL REVIEW B

Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

(2014) E. Menéndez-Proupin et al.   PHYSICAL REVIEW B

Optoelectronic properties ofTa3N5: A joint theoretical and experimental study

(2014) Juliana M. Morbec et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone 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

Determination of piezo-optic coefficients of crystals by means of four-point bending

(2013) Oleg Krupych et al.   APPLIED OPTICS

Density functional theory methods for characterization of porous materials

(2013) John Landers et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

(2013) Giovanni Pizzi et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

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

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

(2013) Jan Gerit Brandenburg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

AbinitioLSDA and LSDA+Ustudy of pure and Cd-doped cubic lanthanide sesquioxides

(2013) D. Richard et al.   PHYSICAL REVIEW B

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

Nature of the electronic band gap in lanthanide oxides

(2013) Roland Gillen et al.   PHYSICAL REVIEW B

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

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

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Long-range correction for density functional theory

(2013) Takao Tsuneda et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

(2012) Jonathan E. Moussa et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza 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

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling with Hybrid Density Functional Theory the Electronic Band Alignment at the Zinc Oxide–Anatase Interface

(2012) José C. Conesa   Journal of Physical Chemistry C

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

(2012) Andrea Ferretti et al.   PHYSICAL REVIEW B

Electronic properties of lanthanide oxides from theGWperspective

(2012) Hong Jiang et al.   PHYSICAL REVIEW B

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques 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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2and Ce2O3

(2010) Jesús Graciani et al.   Journal of Chemical Theory and Computation

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

(2010) S. Baroni et al.   Reviews in Mineralogy & Geochemistry

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Calculations of single-crystal elastic constants made simple

(2009) R. Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Complete sets of elastic constants and photoelastic coefficients of pure and MgO-doped lithium niobate crystals at room temperature

(2009) A. S. Andrushchak et al.   JOURNAL OF APPLIED 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

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

(2009) Alessandro Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic charge densities generated using an iterative stockholder procedure

(2009) Timothy C. Lillestolen et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical stress tensor and pressure calculations with the CRYSTAL code

(2009) K. Doll   MOLECULAR PHYSICS

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

Localized and Itinerant States in Lanthanide Oxides United byGW @ LDA+U

(2009) Hong Jiang et al.   PHYSICAL REVIEW LETTERS

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

Systematic optimization of long-range corrected hybrid density functionals

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

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

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches†

(2008) Ambili S. Menon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Phonon partial densities of states and entropies of Fe and Cr in bcc Fe-Cr from inelastic neutron scattering

(2008) Matthew S. Lucas et al.   PHYSICAL REVIEW B

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

(2008) Roman Wahl et al.   PHYSICAL REVIEW B

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

(2008) D. I. Bilc et al.   PHYSICAL REVIEW B

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM