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Electronic Structure of Strongly Correlated Materials
Narrow band materials (transition metals and rare‐earth elements compounds) often reveal anomalous physical properties. Their electronic structure is strongly renormalized by correlation effects due
First-principles calculations of the electronic structure and spectra of strongly correlated systems: Dynamical mean-field theory
A recently developed dynamical mean-field theory, in the iterated perturbation theory approximation, was used as a basis for the construction of a `first-principles' calculation scheme for
Electronic correlations at the α-γ structural phase transition in paramagnetic iron.
The magnetic correlation energy is found to be an essential driving force behind the α-γ structural phase transition in paramagnetic iron.
Mott-hubbard metal-insulator transition in paramagnetic V2O3: an LDA+DMFT(QMC) study.
The electronic properties of paramagnetic V2O3 are investigated by the computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory
Local correlations and hole doping in NiO: A dynamical mean-field study
Using a combination of ab initio band-structure methods and dynamical mean-field theory, we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with
NWChem: Past, present, and future.
The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
Orbital-assisted metal-insulator transition in VO2.
These results strongly suggest that, in going from the metallic to the insulating state, the orbital occupation changes in a manner that charge fluctuations and effective bandwidths are reduced, that the system becomes more one dimensional and more susceptible to a Peierls-like transition.
Electronic structure and spectra of CuO
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In
Realistic investigations of correlated electron systems with LDA + DMFT†
Conventional band structure calculations in the local density approximation (LDA) [1–3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly