Journal Article 13 electronic structure calculations 9 Research Support, Non-U.S. Gov't 2 contracted planewave basis functions 2 density functional theory 2 direct inversion of the iterative subspace 2 electronic structure calculation 2 mehr ... periodic electronic structure calculations 2 wavefunction convergence 2 142M471B3J 1 3352-57-6 1 4-coordinate bis(chelate) compounds 1 Alanine 1 Amino Acids 1 Carbon Dioxide 1 Carboxylic Acids 1 DFT 1 Dipeptides 1 Fe-based 112 superconducting materials 1 Hartree-Fock 1 Hartree-Fock calculations 1 Heisenberg Hamiltonian 1 Hydroxyl Radical 1 MP2 1 OF5P57N2ZX 1 Organometallic Compounds 1 QTAIM 1 Ramachandran plot 1 Research Support, U.S. Gov't, Non-P.H.S. 1 Sulfhydryl Compounds 1 weniger ...