128 citations · 258 across the 4 of their papers we have counts for
11 papers
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla +1
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to underst…
Density driven correlations in ensemble density functional theory: insights from simple excitations in atoms
Tim Gould, Stefano Pittalis
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Let…
Thermodynamics from first principles: correlations and nonextensivity
S. N. Saadatmand, Tim Gould, E. G. Cavalcanti +1
The standard formulation of thermostatistics, being based on the Boltzmann-Gibbs distribution and logarithmic Shannon entropy, describes idealized uncorrelated systems with extensi…
A simple self-interaction correction to RPA-like correlation energies
Tim Gould, Adrienn Ruzsinszky, John P. Perdew
The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. T…
Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
Dario Rocca, Anant Dixit, Michael Badawi +3
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…
Polymorphism of Bulk Boron Nitride
Claudio Cazorla, Tim Gould
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity propert…