Browsing by Subject "DENSITY-FUNCTIONAL THEORY"
Now showing items 1-3 of 3
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Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)
(Institute of Physics, 2011)The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb ... -
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
(2011)The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The ... -
Machine-learning semilocal density functional theory for many-body lattice models at zero and finite temperature
(2021)We introduce a machine-learning density-functional-theory formalism for the spinless Hubbard model in one dimension at both zero and finite temperature. In the zero-temperature case this establishes a one-to-one ...