575 citations · 827 across the 16 of their papers we have counts for
7 papers · 1 filter
Non-magnetic insulating phase induced by Jahn-Teller effect in RNiO
Sangeeta Rajpurohit, Liang Z. Tan, Tadashi Ogitsu +1
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO that treats charge, spin, orbital, and lattice degrees of freedom on equal footi…
Elementary Steps of Energy Conversion in Strongly Correlated Systems: Beyond Single Quasiparticles and Rigid Bands
V. Moshnyaga, Ch. Jooss, P. E. Blöchl +12
Energy conversion in materials can be considered as a sequence of elementary steps initiated by a primary excitation. While these steps are quite well understood in classical semic…
Evolution of the magnetic and polaronic order of following an ultrashort light pulse
Sangeeta Rajpurohit, Christian Jooss, Peter E. Blöchl
The dynamics of electrons, spins and phonons induced by optical femtosecond pulses has been simulated for the polaronic crystal . The model used for the…
Adaptive cluster approximation for reduced density-matrix functional theory
Robert Schade, Peter E. Blöchl
A method, called the adaptive cluster approximation (ACA), for single-impurity Anderson models is proposed. It is based on reduced density-matrix functional theory, where the one-p…
Relaxation of photoexcitations in polaron-induced magnetic microstructures
Thomas Köhler, Sangeeta Rajpurohit, Ole Schumann +7
We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correl…
Reduced density-matrix functionals applied to the Hubbard dimer
Ebad Kamil, Robert Schade, Thomas Pruschke +1
Common density-matrix functionals, the Müller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem…
Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
O. Bengone, M. Alouani, P. Bloechl +1
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW)…