Showing 1–20 of 41 results
/ Date/ Name
Jan 24, 2013Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid formFeb 21, 2013Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculationsMar 18, 2014Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of density functional theoryAug 28, 2013Simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently-interacting systemsApr 16, 2013Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theoryJan 30, 2018Assessment of interaction-strength interpolation formulas for gold and silver clustersMay 4, 2015Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionalsApr 4, 2025Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis setsJan 21, 2011Electrostatic Field Driven Alignment of Organic Oligomers on ZnO SurfacesMay 13, 1999Effects of macroscopic polarization in III-V nitride multi-quantum-wellsMar 18, 2014Frozen density embedding with non-integer subsystems' particle numbersMay 16, 2013Meta-GGA exchange-correlation functional with a balanced treatment of nonlocalityApr 16, 2013Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer ComplexesJan 21, 2016Semilocal density functional theory with correct surface asymptoticsApr 3, 2023Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clustersJan 31, 2013Spin-dependent gradient correction for more accurate atomization energies of moleculesJul 13, 2015Accurate non-covalent interaction energies via an efficient MP2 scaling procedureOct 6, 2015Assessment of the TCA functional in computational chemistry and solid-state physicsMay 17, 2017Jellium-with-gap model applied to semilocal kinetic functionalsSep 30, 1998Free-carrier screening of polarization fields in wurtzite GaN/InGaN laser structures