26 citations · 54 across the 5 of their papers we have counts for
5 papers
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
Jacques K. Desmarais, Alberto Boccuni, Jean-Pierre Flament +2
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infini…
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
Jacques K. Desmarais, Bernard Kirtman, Michel Rérat
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern th…
How much can donor/acceptor-substitution change the responses of long push-pull systems to DC fields?
Michael Springborg, Bernard Kirtman
Mathematical arguments are presented that give a unique answer to the question in the title. Subsequently, the mathematical analysis is extended using results of detailed model cal…
Electronic polarization in quasilinear chains
Michael Springborg, Bernard Kirtman, Yi Dong
Starting with a finite -mesh version of a well-known equation by Blount, we show how various definitions proposed for the polarization of long chains are related. Expressions us…
Extrapolation Methods for Improving the Convergence of Oligomer Calculations to the Infinite Chain Limit of Quasi-Onedimensional Stereoregular Polymers
Ernst Joachim Weniger, Bernard Kirtman
Quasi-onedimensional stereoregular polymers as for example polyacetylene are currently of considerable interest. There are basically two different approaches for doing electronic s…