Showing 21–40 of 53 results
/ Date/ Name
May 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 functionalsApr 12, 2015Strongly Constrained and Appropriately Normed Semilocal Density FunctionalMay 29, 2025Diverse edge states of nanoribbons and excitonic insulator states of the monolayer Ta2Ni3Te5Jun 27, 2009Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of moleculesAug 29, 2023Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange-correlation kernelsMar 2, 2019Stretched or noded orbital densities and self-interaction correction in density functional theoryMar 15, 2020Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theoryApr 20, 2020Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron GasMar 22, 2013Density Functionals that Recognize Covalent, Metallic, and Weak BondsFeb 12, 2007Exchange and Correlation in Open Systems of Fluctuating Electron NumberApr 11, 2024A Pathway to Efficient Simulations of Charge Density Waves in Transition Metal Dichalcogenides: A Case Study for TiSe2Jun 10, 2024Effect of Strain on the Band Gap of Monolayer MoS$_2$Jun 6, 2025Unusual Electron-Phonon Interactions in Highly Anisotropic Two-Dimensional $Ta_2$$Ni_3$$Te_5$