Stephan Mohr
Stephan Mohr
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TitleCited byYear
Daubechies wavelets for linear scaling density functional theory
S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ...
The Journal of chemical physics 140 (20), 204110, 2014
Metrics for measuring distances in configuration spaces
A Sadeghi, SA Ghasemi, B Schaefer, S Mohr, MA Lill, S Goedecker
The Journal of chemical physics 139 (18), 184118, 2013
Accurate and efficient linear scaling DFT calculations with universal applicability
S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ...
Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015
Efficient moves for global geometry optimization methods and their application to binary systems
M Sicher, S Mohr, S Goedecker
The Journal of chemical physics 134 (4), 044106, 2011
Challenges in large scale quantum mechanical calculations
LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017
Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways
B Schaefer, S Mohr, M Amsler, S Goedecker
The Journal of chemical physics 140 (21), 214102, 2014
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
LE Ratcliff, L Genovese, S Mohr, T Deutsch
The Journal of chemical physics 142 (23), 234105, 2015
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese
Journal of chemical theory and computation 13 (10), 4684-4698, 2017
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
LG Stephan Mohr, Michel Masella, Laura E. Ratcliff
Journal of Chemical Theory and Computation 13, 4079–4088, 2017
Boron aggregation in the ground states of boron-carbon fullerenes
S Mohr, P Pochet, M Amsler, B Schaefer, A Sadeghi, L Genovese, ...
Physical Review B 89 (4), 041404, 2014
Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
LG Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen
Nuclear Materials and Energy 15, 64-70, 2017
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M Lass, S Mohr, TD Kühne, C Plessl
arXiv preprint arXiv:1710.10899, 2017
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
S Mohr, M Masella, LE Ratcliff, L Genovese
arXiv preprint arXiv:1703.06906, 2017
First report on code profiling and bottleneck identification, structured plan of forward activities
C Cavazzoni, F Affinito, C Uliana Alekseeva, AD Cardoso, P Delugas, ...
Deliverable D4 2, 0
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese
arXiv preprint arXiv:1911.08699, 2019
Towards Paradigm Shifts in Electronic Structure Calculation for Large Systems: Wavelets, Fragments and Advanced Treatments of Excited States
L Ratcliff, S Mohr, T Deutsch, L Genovese
APS Meeting Abstracts, 2019
A Structured Approach to Performance Analysis
M Wagner, S Mohr, J Giménez, J Labarta
International Workshop on Parallel Tools for High Performance Computing, 1-15, 2017
Minima Hopping Accelerated Path Search: An Efficient Method for Finding Complex Chemical Reaction Pathways
B Schaefer, S Mohr, M Amsler, S Goedecker
database 13, 15, 0
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