Showing 1–20 of 27 results
/ Date/ Name
Apr 6, 2022Secondary kinetic peak in the Kohn-Sham potential and its connection to the response stepMay 5, 2020Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statisticsSep 10, 2013Are natural orbitals useful for generating an efficient expansion of the wave function?Aug 11, 2025v-Representability on a one-dimensional torus at elevated temperaturesJun 17, 2025Accurate and scalable exchange-correlation with deep learningSep 11, 2019Implications of the unitary invariance and symmetry restrictions on the development of proper approximate one-body reduced density matrix functionalsJan 11, 2019Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional TheorySep 9, 2020Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading termsJan 5, 2016Invertibility of the retarded response functions for initial mixed states: application to one-body reduced density matrix functional theoryFeb 10, 2016Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionalsJan 29, 2024Exploiting the hessian for a better convergence of the SCF RDMFT procedureSep 20, 2022Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densitiesNov 14, 2013Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilitiesOct 24, 2017One-body reduced density-matrix functional theory in finite basis sets at elevated temperaturesFeb 16, 2017The strictly-correlated electron functional for spherically symmetric systems revisitedJun 19, 2013Long-range interactions and the sign of natural amplitudes in two-electron systemsApr 26, 2018Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theorySep 23, 2022One-body reduced density-matrix functional theory for the canonical ensembleAug 17, 2023Optimal transport distances to characterise electronic excitationsDec 12, 2023Solution of the v-representability problem on a one-dimensional torus