150 citations · 216 across the 7 of their papers we have counts for
Showing 2016Show all
2 papers · 1 filter
physics.chem-ph2016★ 21 cited
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragmen…
physics.chem-ph2016★ 150 cited
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…