List of works - Michel Rérat

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

scientific article published on 03 June 2015

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

scientific article published in October 2013

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

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

scientific article published on November 2012

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

scientific article published on 10 May 2019

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

scientific article published on 28 May 2019

Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4

scientific article published on 01 October 2010

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and CO

scientific article published on 01 June 1991

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

scientific article published on 6 December 2018

Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

scientific article published on 01 November 2009

Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2.

scientific article published on December 2015

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

scientific article published on 01 November 2009

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.

scientific article published on 13 December 2017

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)].

scientific article published in October 2013

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

scientific article published in December 2015

Dipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2

scientific article published on 01 April 1997

Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

Dynamic polarizabilities and van der Waals coefficients for the ground 2 (2)S and excited 2 (4)Po states of Li

scientific article published on 01 April 1994

Dynamic polarizabilities and van der Waals coefficients of the 2 (1)S and 2 (3)S metastable states of helium

scientific article published on 01 July 1993

Dynamic scalar and tensor polarizabilities of the 2 (1)P and 2 (3)P states of He

scientific article published on 01 February 1994

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

article

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

scientific article

Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations

scientific article published on 01 May 1993

First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes

scientific article published on 24 June 2021

First-principles optical response of semiconductors and oxide materials

scholarly article in Physical Review B, vol. 83 no. 19, May 2011

From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach

scientific article published in 2020

Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

scientific article

Performance of a gauge-invariant method on calculated dynamic polarizabilities

scientific article published on 01 May 1992

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

article

Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical study

scientific article published on 25 April 2014

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Quantum-mechanical condensed matter simulations with CRYSTAL

scientific article published on 4 March 2018

Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project

article

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

scientific article published on 01 July 2012

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

scientific article published on 10 April 2020

The CRYSTAL code, 1976-2020 and beyond, a long story

scientific article published on 01 May 2020

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

scientific article published on 01 July 2008

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.

scientific article published in December 2009

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

scientific article published in August 2013

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

scientific article published on 01 February 2013

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

article

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH

scientific article published on 01 November 1992

List of works by Michel Rérat

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

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

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

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and CO

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2.

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

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.

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)].

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

Dipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2

Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

Dynamic polarizabilities and van der Waals coefficients for the ground 2 (2)S and excited 2 (4)Po states of Li

Dynamic polarizabilities and van der Waals coefficients of the 2 (1)S and 2 (3)S metastable states of helium

Dynamic scalar and tensor polarizabilities of the 2 (1)P and 2 (3)P states of He

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

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations

First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes

First-principles optical response of semiconductors and oxide materials

From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach

Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

Performance of a gauge-invariant method on calculated dynamic polarizabilities

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical study

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Quantum-mechanical condensed matter simulations with CRYSTAL

Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

The CRYSTAL code, 1976-2020 and beyond, a long story

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

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.

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

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

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

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH