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31 papers · 1 filter
Correlation effects in bistability at the nanoscale: steady state and beyond
E. Khosravi, A. -M. Uimonen, A. Stan +4
The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximati…
Wannier-based calculation of the orbital magnetization in crystals
M. G. Lopez, David Vanderbilt, T. Thonhauser +1
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi su…
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier function…
Experimental verification of PbBiTe as a 3D topological insulator
K. Kuroda, H. Miyahara, M. Ye +15
The first experimental evidence is presented of the topological insulator state in PbBiTe. A single surface Dirac cone is observed by angle-resolved photoemission spect…
Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
Lorenzo Stella, Claudio Attaccalite, Sandro Sorella +1
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of…
Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
N. Helbig, J. I. Fuks, I. V. Tokatly +3
To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we stud…