Emanuel H. Rubensson
Emanuel H. Rubensson
Associate Professor of Scientific Computing, Uppsala University
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Kohn− Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage
E Rudberg, EH Rubensson, P Sałek
Journal of chemical theory and computation 7 (2), 340-350, 2011
892011
Density matrix purification with rigorous error control
EH Rubensson, E Rudberg, P Sałek
The Journal of chemical physics 128 (7), 074106, 2008
552008
Assessment of density matrix methods for linear scaling electronic structure calculations
E Rudberg, EH Rubensson
Journal of Physics: Condensed Matter 23 (7), 075502, 2011
452011
Hartree–Fock calculations with linearly scaling memory usage
E Rudberg, EH Rubensson, P Sałek
The Journal of chemical physics 128 (18), 184106, 2008
402008
A hierarchic sparse matrix data structure for large‐scale Hartree‐Fock/Kohn‐Sham calculations
EH Rubensson, E Rudberg, P Sałek
Journal of computational chemistry 28 (16), 2531-2537, 2007
382007
Systematic sparse matrix error control for linear scaling electronic structure calculations
EH Rubensson, P Sałek
Journal of computational chemistry 26 (15), 1628-1637, 2005
382005
Chunks and Tasks: A programming model for parallelization of dynamic algorithms
EH Rubensson, E Rudberg
Parallel Computing 40 (7), 328-343, 2014
352014
Bringing about matrix sparsity in linear‐scaling electronic structure calculations
EH Rubensson, E Rudberg
Journal of computational chemistry 32 (7), 1411-1423, 2011
352011
Nonmonotonic recursive polynomial expansions for linear scaling calculation of the density matrix
EH Rubensson
Journal of chemical theory and computation 7 (5), 1233-1236, 2011
322011
Graph-based linear scaling electronic structure theory
AMN Niklasson, SM Mniszewski, CFA Negre, MJ Cawkwell, PJ Swart, ...
The Journal of chemical physics 144 (23), 234101, 2016
312016
Recursive inverse factorization
EH Rubensson, N Bock, E Holmström, AMN Niklasson
The Journal of chemical physics 128 (10), 104105, 2008
282008
Locality-aware parallel block-sparse matrix-matrix multiplication using the Chunks and Tasks programming model
EH Rubensson, E Rudberg
Parallel Computing 57, 87-106, 2016
252016
Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics
EH Rubensson, AMN Niklasson
SIAM Journal on Scientific Computing 36 (2), B147-B170, 2014
212014
Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification
EH Rubensson, S Zahedi
The Journal of chemical physics 128 (17), 176101, 2008
192008
Controlling errors in recursive Fermi–Dirac operator expansions with applications in electronic structure theory
EH Rubensson
SIAM Journal on Scientific Computing 34 (1), B1-B23, 2012
182012
Ergo: An open-source program for linear-scaling electronic structure calculations
E Rudberg, EH Rubensson, P Sałek, A Kruchinina
SoftwareX 7, 107-111, 2018
172018
Rotations of occupied invariant subspaces in self-consistent field calculations
EH Rubensson, E Rudberg, P Sałek
Journal of mathematical physics 49 (3), 032103, 2008
162008
Truncation of small matrix elements based on the Euclidean norm for blocked data structures
EH Rubensson, E Rudberg, P Sałek
Journal of computational chemistry 30 (6), 974-977, 2009
152009
Parameterless stopping criteria for recursive density matrix expansions
A Kruchinina, E Rudberg, EH Rubensson
Journal of chemical theory and computation 12 (12), 5788-5802, 2016
142016
Canonical density matrix perturbation theory
AMN Niklasson, MJ Cawkwell, EH Rubensson, E Rudberg
Physical Review E 92 (6), 063301, 2015
142015
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Artikelen 1–20