KIRTMAN, BERNARD

KIRTMAN, BERNARD  

CHIMICA  

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Titolo Data di pubblicazione Autore(i) File
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 2018 Dovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rérat, M.
Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules 2019 Maschio, Lorenzo; Kirtman, Bernard
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry 2022 Erba A.; Desmarais J.K.; Casassa S.; Civalleri B.; Dona L.; Bush I.J.; Searle B.; Maschio L.; Edith-Daga L.; Cossard A.; Ribaldone C.; Ascrizzi E.; Marana N.L.; Flament J.-P.; Kirtman B.
First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals 2023 Desmarais J.K.; Kirtman B.; Rerat M.
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method 2021 Desmarais J.K.; Erba A.; Flament J.-P.; Kirtman B.
Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation 2021 Desmarais J.K.; Erba A.; Flament J.-P.; Kirtman B.
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids 2023 Desmarais J.K.; Boccuni A.; Flament J.-P.; Kirtman B.; Erba A.
Quantum-mechanical condensed matter simulations with CRYSTAL 2018 Dovesi, Roberto; Erba, Alessandro*; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard
Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields 2017 Kirtman, Bernard; Maschio, Lorenzo; Rérat, Michel; Springborg, Michael
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response 2020 Di Palma G.; Kirtman B.; Gentile F.S.; Platonenko A.; Ferrari A.M.; Dovesi R.