7.7k citations · 7.7k across the 3 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2021
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space
Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio
We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied…
physics.chem-ph2018
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann +3
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for…