Showing 1–20 of 24 results
/ Date/ Name
Aug 24, 2021Full spectrum optical constant interface to the Materials ProjectMay 3, 2009Magnetic state electrical readout of Mn12 moleculesJun 22, 2021Observation of van der Waals phonons in the single-layer cuprate (Bi,Pb)$_2$(Sr,La)$_2$CuO$_{6+δ}$Jul 19, 2022The Levy-Lieb embedding of density functional theory and its Quantum Kernel: Illustration for the Hubbard Dimer using near-term quantum algorithmsSep 26, 2013Constrained-DFT method for accurate energy level alignment of metal/molecule interfacesSep 7, 2011First-principles study of high conductance DNA sequencing with carbon nanotube electrodesMay 3, 2011Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methodsOct 24, 2017Velocity-gauge real-time TDDFT within a numerical atomic orbital basis setSep 10, 2020Table-top Nonlinear Extreme Ultraviolet SpectroscopySep 23, 2021Witnessing quantum criticality and entanglement in the triangular antiferromagnet KYbSe$_2$Jun 29, 2011A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and moleculesNov 17, 2009Polaronic distortion and vacancy-induced magnetism in MgOJun 3, 2020Simulation of attosecond transient soft X-ray absorption in solids using generalized Kohn-Sham real-time TDDFTSep 30, 2018Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approachJun 24, 2021Advanced calculations of x-ray spectroscopies with FEFF10 and CorvusSep 13, 2006Atomic self-interaction correction for molecules and solidsAug 21, 2007Polarizability of molecular chains: does one need exact exchange?Jan 28, 2016Efficient implementation of core-excitation Bethe Salpeter equation calculationsMay 25, 2013Electronic structure of Co doped ZnO from the \textit{GW} perspectiveJul 25, 2008Predicting d$^0$ magnetism