Bernard Kirtman

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Coupled Perturbed Approach to Dual Basis Sets for Molecules and Solids. II: Energy and Band Corrections for Periodic Systems

Nov 11, 2024 | dx.doi.org | Lorenzo Maschio |Bernard Kirtman
First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals

Jun 28, 2023 | link.aps.org | Jacques K. Desmarais |Dipartimento di Chimica |Università di Torino |Bernard Kirtman

Abstract An analysis of orbital magnetization in insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the “modern theory of orbital magnetization” to include nonlocal Hamiltonians. Expressions for magnetic transition dipole moments needed for the calculation of optical rotation and other properties are developed. A variety of issues that arise in this context are critically analyzed.

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