KIRTMAN, BERNARD
KIRTMAN, BERNARD
CHIMICA
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
2018-01-01 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
2019-01-01 Maschio, Lorenzo; Kirtman, Bernard
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
2023-01-01 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
2023-01-01 Desmarais J.K.; Kirtman B.; Rerat M.
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method
2021-01-01 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
2021-01-01 Desmarais J.K.; Erba A.; Flament J.-P.; Kirtman B.
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
2023-01-01 Desmarais J.K.; Boccuni A.; Flament J.-P.; Kirtman B.; Erba A.
Quantum-mechanical condensed matter simulations with CRYSTAL
2018-01-01 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
2017-01-01 Kirtman, Bernard; Maschio, Lorenzo; Rérat, Michel; Springborg, Michael
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020-01-01 Di Palma G.; Kirtman B.; Gentile F.S.; Platonenko A.; Ferrari A.M.; Dovesi R.