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

Theoretical determination of the Raman spectra of single-crystal forsterite (Mg2SiO4)

(2010) D. A. McKeown et al.   AMERICAN MINERALOGIST

The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)

(2010) L. Maschio et al.   CHEMICAL PHYSICS LETTERS

Infrared laboratory absorbance spectra of olivine: using classical dispersion analysis to extract peak parameters

(2010) K. M. Pitman et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the   point: A contribution from an ab initio periodic B3LYP calculation

(2009) M. Prencipe et al.   AMERICAN MINERALOGIST

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12Uvarovite garnet

(2009) L. Valenzano et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

(2009) Raffaella Demichelis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

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

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

(2009) Loredana Valenzano et al.   PHYSICS AND CHEMISTRY OF MINERALS

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

The AM05 density functional applied to solids

(2008) Ann E. Mattsson 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 initiosimulation of the IR spectra of pyrope, grossular, and andradite

(2008) C. M. Zicovich-Wilson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initioquantum-mechanical simulation of the Raman spectrum of grossular

(2008) R. Dovesi et al.   JOURNAL OF RAMAN SPECTROSCOPY

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

(2008) G. Ottonello et al.   PHYSICS AND CHEMISTRY OF MINERALS