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

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

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

Prediction of Raman spectra with ultrasoft pseudopotentials

(2011) Kazutoshi Miwa   PHYSICAL REVIEW B

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

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

(2010) Ulf Ekström et al.   Journal of Chemical Theory and Computation

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

(2010) V. Milman et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

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