| 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 | 105 | 2011 |
| Density matrix purification with rigorous error control EH Rubensson, E Rudberg, P Sałek The Journal of chemical physics 128 (7), 2008 | 58 | 2008 |
| Assessment of density matrix methods for linear scaling electronic structure calculations E Rudberg, EH Rubensson Journal of Physics: Condensed Matter 23 (7), 075502, 2011 | 48 | 2011 |
| Hartree–Fock calculations with linearly scaling memory usage E Rudberg, EH Rubensson, P Sałek The Journal of chemical physics 128 (18), 2008 | 43 | 2008 |
| Chunks and Tasks: A programming model for parallelization of dynamic algorithms EH Rubensson, E Rudberg Parallel Computing 40 (7), 328-343, 2014 | 42 | 2014 |
| Graph-based linear scaling electronic structure theory A Niklasson, SM Mniszewski, CFA Negre, MJ Cawkwell, PJ Swart, ... The Journal of Chemical Physics 144 (23), 2016 | 41 | 2016 |
| 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 | 40 | 2007 |
| Systematic sparse matrix error control for linear scaling electronic structure calculations EH Rubensson, P Sałek Journal of computational chemistry 26 (15), 1628-1637, 2005 | 40 | 2005 |
| 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 | 39 | 2011 |
| Bringing about matrix sparsity in linear‐scaling electronic structure calculations EH Rubensson, E Rudberg Journal of Computational Chemistry 32 (7), 1411-1423, 2011 | 38 | 2011 |
| Ergo: An open-source program for linear-scaling electronic structure calculations E Rudberg, EH Rubensson, P Sałek, A Kruchinina SoftwareX 7, 107-111, 2018 | 31 | 2018 |
| 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 | 30 | 2014 |
| Recursive inverse factorization EH Rubensson, N Bock, E Holmström, A Niklasson The Journal of chemical physics 128 (10), 2008 | 30 | 2008 |
| 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 | 29 | 2016 |
| Quantum-based molecular dynamics simulations using tensor cores J Finkelstein, JS Smith, SM Mniszewski, K Barros, CFA Negre, ... Journal of Chemical Theory and Computation 17 (10), 6180-6192, 2021 | 24 | 2021 |
| A density matrix approach to the convergence of the self-consistent field iteration P Upadhyaya, E Jarlebring, EH Rubensson arXiv preprint arXiv:1809.02183, 2018 | 22 | 2018 |
| 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 | 21 | 2016 |
| Canonical density matrix perturbation theory AMN Niklasson, MJ Cawkwell, EH Rubensson, E Rudberg Physical Review E 92 (6), 063301, 2015 | 21 | 2015 |
| 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 | 19 | 2012 |
| Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification EH Rubensson, S Zahedi The Journal of chemical physics 128 (17), 2008 | 19 | 2008 |
Anders M. N. NiklassonLos Alamos National LaboratoryVerified email at lanl.gov
