956 citations · 6.7k across the 107 of their papers we have counts for
16 papers · 1 filter
A complete description of the magnetic ground state in spinel vanadates
Jyoti Krishna, N. Singh, S. Shallcross +4
Capturing the non-collinear magnetic ground state of the spinel vanadates AVO (A= Mn, Fe and Co) remains an outstanding challenge for state-of-the-art ab-initio methods. We…
Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
Ryan Requist, E. K. U. Gross
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculatio…
Spectrum for non-magnetic Mott insulators from power functional within Reduced Density Matrix Functional Theory
Y. Shinohara, S. Sharma, S. Shallcross +3
A fully first principles theory capable of treating strongly correlated solids remains the outstanding challenge of modern day materials science. This is exemplified by the transit…
Spectral density and metal-insulator phase transition in Mott insulators within RDMFT
S. Sharma, J. K. Dewhurst, S. Shallcross +1
We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angula…
Doping induced metal-insulator phase transition in NiO
Y. Shinohara, S. Sharma, J. K. Dewhurst +3
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral…
Multiplicity of solutions to GW-type approximations
F. Tandetzky, J. K. Dewhurst, S. Sharma +1
We show that the equations underlying the approximation have a large number of solutions. This raises the question: which is the physical solution? We provide two theorems whi…