Stephan Mohr
Stephan Mohr
Verified email at bsc.es
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
852014
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
822013
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
622011
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
582015
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
352017
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
292014
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
112015
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
92017
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
8*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
82017
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
82014
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
22017
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
22017
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
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
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
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, ...
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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Articles 1–18