Showing 1–20 of 53 results
/ Date/ Name
Jul 13, 2007Generalized gradient approximation for solids and their surfacesMay 12, 2019A simple self-interaction correction to RPA-like correlation energiesApr 3, 2020Examining the order-of-limits problem and lattice constant performance of the Tao--Mo FunctionalAug 12, 2020The Fermi-Löwdin self-interaction correction for ionization energies of organic moleculesJul 5, 2021First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densitiesJan 7, 2021Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correctionSep 9, 2021Tunable band gaps and optical absorption properties of bent MoS$_2$ nanoribbonsMar 13, 2022Controllable optical and magneto-optical properties of magnetic CrI3 nanoribbonsJun 27, 2009Exchange-Correlation Energy Functional Based on the Airy-Gas Reference SystemJan 3, 2021Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfacesJun 25, 2025Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and DensityJul 23, 2019Revealing the role of van der Waals interactions in thiophene adsorption on copper surfacesMay 24, 2021Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernelsJul 23, 2020Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theoriesDec 5, 2018The key role of antibonding electron transfer in surface chemisorption and heterogeneous catalysisJun 27, 2009Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum ChemistryDec 7, 2021Bending as a control knob for the electronic and optical properties of phosphorene nanoribbonsJun 17, 2024Inside the Working Mechanism of Meta-generalized Gradient Density Functional Approximations: The Example of Quantum Spin-Hall Insulator 1T`-WTe2Jul 4, 2024Exploring control of the emergent exciton insulator state in 1T-TiSe$_2$ monolayer by state-of-the-art theory modelsMar 11, 2012Effect of orbital-overlap dependence in density functionals