544 citations · 1.7k across the 20 of their papers we have counts for
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Ranking the efficiency of gas hydrate anti agglomerants through molecular dynamic simulations
Stephan Mohr, Felix Hoevelmann, Jonathan Wylde +6
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The compu…
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E. Ratcliff +2
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems…
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
Stephan Mohr, William Dawson, Michael Wagner +3
We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized…
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electros…
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…
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…