2 citations · 2 across the 1 of their papers we have counts for
3 papers
MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination
Raul Laasner, Xiaochen Du, Aditya Tanikanti +5
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Raul Laasner, William Huhn, Johannes Colell +4
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativisti…