Showing 1–20 of 153 results
/ Date/ Name
Feb 28, 2020Recent developments in the PySCF program packageDec 17, 2021Combined unitary and symmetric group approach applied to low-dimensional spin systemsJul 3, 2017Heavy-mass magnetic modes in pyrochlore iridates due to dominant Dzyaloshinskii-Moriya interactionSep 30, 2011Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychloridesDec 20, 2018Spin and orbital dynamics through the metal-to-insulator transition in Cd$_2$Os$_2$O$_7$ probed with high-resolution RIXSNov 6, 2020The color center singlet state of oxygen vacancies in TiO$_2$Nov 11, 2016Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methodsMar 19, 2018New superexchange paths due to breathing-enhanced hopping in corner-sharing cupratesMay 18, 2012CaIrO3 post-perovskite, a j = 1/2 quasi-one-dimensional antiferromagnetJun 26, 2020NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methodsApr 16, 2016Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3Oct 5, 2025More bridging ligands activate direct exchange: the case of anisotropic Kitaev effective magnetic interactionsFeb 16, 2013Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortions and longer-range crystalline anisotropyMay 24, 2022Competing spin-orbital singlet states in the 4$d^4$ honeycomb ruthenate Ag$_3$LiRu$_2$O$_6$Dec 15, 2016Covalency and vibronic couplings make a nonmagnetic j=3/2 ion magneticOct 15, 2024Effective Hamiltonians from Spin Adapted Configuration InteractionDec 21, 2020Electronic correlations and magnetic interactions in infinite-layer NdNiO$_2$Jan 14, 2022Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO$_2$ with fully correlated quantum chemical methodsNov 9, 2011Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materialsJun 5, 2024Aperiodic defects in periodic solids