Pietro Cortona

Laboratoire

Structures Propriétés et Modélisation des Solides

Publications (52)

Article dans une revue 04/11/2025

Joint densities and density matrices refinements: first attempts and first results

P. Becker , J. -M. Gillea , M. Deutsh , N. Claiser , M. Souhassou , B. Gillon , Y. Ciumacov , S. Pillet , C. Lecomte , P. Cortona , D. Luneau , A. Bortha , Pietro Cortona

Article dans une revue 04/11/2025

Spin density in YTiO 3 : II. Momentum-space representation of electron spin density supported by position-space results

Z. Yan , I. A. Kibalin , N. Claiser , S. Gueddida , B. Gillon , A. Gukasov , A. B Voufack , Filippo Morini , Y. Sakurai , M. Brancewicz , M Itou , M Itoh , N. Tsuji , M. Ito , M. Souhassou , C. Lecomte , P. Cortona , J.-M. Gillet , Pietro Cortona , Jean-Michel Gillet

Article dans une revue 24/09/2025

Dispersion corrections applied to the TCA family of exchange-correlation functionals

Eduardo A Fabiano , Pietro Cortona

Article dans une revue 14/08/2025

Toward a Combined DFT/QTAIM Description of Agostic Bonds: The Critical Case of a Nb(III) Complex

V. Tognetti , L. Joubert , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 14/08/2025

Density-functional calculations for large systems: can GGA functionals be competitive with hybrid functionals?

V. Tognetti , C. Adamo , P. Cortona , Pietro Cortona

Article dans une revue 25/07/2025

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

Eric Brémond , Mahboubeh Poor Kalhor , Diane Bousquet , Pierre Mignon , Ilaria Ciofini , Carlo Adamo , Henry Chermette , Pietro Cortona

Communication dans un congrès 25/07/2025

Charge, spin and momentum densities simultaneous refinement. From the method to the code

Yurii Ciumacov , Mohamed Souhassou , Nicolas Claiser , Maxime Deutsch , Sébastien Pillet , Claude Lecomte , Béatrice Gillon , Dominique Luneau , Ana Borta , Olga Iasco , Jean-Michel Gillet , Pietro Cortona

Article dans une revue 03/07/2025

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

Aleksandr V Terentjev , Lucian A Constantin , José M M.Pitarke , Fabio Della Sala , Eduardo Fabiano , Pietro Cortona

Article dans une revue 07/02/2025

Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems

Eduardo Fabiano , Pietro Cortona

Article dans une revue 16/12/2024

Theoretical study of vibrational excitation and dissociative electron attachment of NO 2 by an electron impact

Hainan Liu , S Santos , C Yuen , V Kokoouline , Pietro Cortona

Chapitre d'ouvrage 19/11/2024

Towards a greater accuracy in DFT calculations From GGA to hybrid functionals

J. Hermet , C. Adamo , P. Cortona , Pietro Cortona

Article dans une revue 19/11/2024

Stability of the different A1OOH phases under pressure

Andres Cedillo , Marc Torrent , P. Cortona , Pietro Cortona

Article dans une revue 31/10/2024

Classical to Quantum Transition of Heat Transfer between Two Silica Clusters

S. Xiong , K. Yang , A. Kosevich , Y. Chalopin , R. d'Agosta , P. Cortona , S. Volz , Pietro Cortona

Article dans une revue 23/09/2024

Hydrogen bond symmetrization and elastic constants under pressure of δ -AlOOH

Pietro Cortona

Article dans une revue 23/09/2024

Cu2O behavior under pressure An ab initio study

P. Cortona , M. Mebarki , Pietro Cortona

Article dans une revue 31/05/2024

Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response

Eduardo Fabiano , Lucian A. Constantin , Fabio Della Sala , Pietro Cortona

Article dans une revue 15/05/2024

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

C.A. Guido , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 15/05/2024

Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach

Sebastien Ragot , Pietro Cortona

Article dans une revue 15/05/2024

Note: Theoretical mixing coefficients for hybrid functionals

P. Cortona , Pietro Cortona

Article dans une revue 15/05/2024

A new parameter-free correlation functional based on an average atomic reduced density gradient analysis

V. Tognetti , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 19/04/2024

Activation enthalpies of pericyclic reactions The performances of some recently proposed functionals

V. Tognetti , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 19/04/2024

New range-separated hybrids based on the TCA density functional

J. Hermet , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 19/04/2024

Increasing physical constraints and improving performances in a parameter-free GGA functional

V. Tognetti , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 19/04/2024

Interconfigurational energies and ionization potentials Test of a correlation energy functional

V. Tognetti , C. Adamo , P. Cortona , Pietro Cortona

Article dans une revue 19/04/2024

Assessing the Performances of Some Recently Proposed Density Functionals for the Description of Bond Dissociations Involving Organic Radicals

V. Tognett , P. Cortona , C. Adamo , Pietro Cortona

Article dans une revue 19/04/2024

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Eric Brémond , D. Pilard , I. Ciofini , Henry Chermette , C. Adamo , P. Cortona , Pietro Cortona

Article dans une revue 18/04/2024

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln 2 O 3 sesquioxides (Ln=La, Ce, Pr, Nd)

Kh. El-Kelany , C. Ravoux , J. Desmarais , P. Cortona , Y. Pan , J. Tse , A. Erba , Pietro Cortona

Article dans une revue 15/04/2024

Ab initio Calculation and Measurements of V2O5 Film Thermoelectric Properties

Yurii Chumakov , S.-Y. Xiong , Javier Santos , Isabel Ferreira , K. Termentzidis , Alex Pokropivny , Sebastian Volz , Pietro Cortona

Article dans une revue 15/04/2024

Large Thermal Conductivity Decrease in Point Defective Bi2Te3 Bulk Material and Superlattices

Konstantinos Termentzidis , Alex Pokropivny , Michael Woda , Shiyun Xiong , Yuri Chumakov , Sebastian Volz , Pietro Cortona

Article dans une revue 11/04/2024

Cross sections for vibronic excitation of CH + by low-energy electron impact

Xianwu Jiang , Chi Hong Yuen , Viatcheslav Kokoouline , Pietro Cortona , Mehdi Ayouz