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

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

(2011) R. Dovesi et al.   AMERICAN MINERALOGIST

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

(2011) Y. Noël et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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 infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations

(2011) Raffaella Demichelis et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

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

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

The ab initio calculation of molecular electric, magnetic and geometric properties

(2010) Radovan Bast et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ABINIT: First-principles approach to material and nanosystem properties

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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 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

Analytical infrared intensities for periodic systems with local basis sets

(2008) Artur F. Izmaylov et al.   PHYSICAL REVIEW B

Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field

(2008) Michael Springborg et al.   PHYSICAL REVIEW B