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Guaranteed convergence of the Kohn-Sham equations
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke +1
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial densit…
Reference electronic structure calculations in one dimension
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke +1
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical app…
Tuning magnetic frustration on the diamond lattice of the A-site magnetic spinels CoAlGaO: Lattice expansion and site disorder
Brent C. Melot, Katharine Page, Ram Seshadri +4
The spinels CoBO with magnetic Co ions on the diamond lattice A site can be frustrated because of competing near-neighbor () and next-near neighbor () inte…
Magnetic phase evolution in the spinel compounds ZnCoCrO
Brent C. Melot, Jennifer E. Drewes, Ram Seshadri +1
We present the magnetic properties of complete solid solutions of ZnCrO and CoCrO: two well-studied oxide spinels with very different magnetic ground states. ZnCr$_…