Emanuel Rubensson

A unifying framework for higher order derivatives of matrix functions

Rubensson, Emanuel H.

Ingår i SIAM Journal on Matrix Analysis and Applications, s. 504-528, 2024

• DOI för A unifying framework for higher order derivatives of matrix functions

Susceptibility formulation of density matrix perturbation theory

Niklasson, Anders M. N.; Habib, Adela; Finkelstein, Joshua D.; Rubensson, Emanuel H.

Ingår i Journal of Chemical Physics, 2024

• DOI för Susceptibility formulation of density matrix perturbation theory

The Chunks and Tasks Matrix Library

Rubensson, Emanuel H.; Rudberg, Elias; Kruchinina, Anastasia; Artemov, Anton G.

Ingår i SoftwareX, 2022

• DOI för The Chunks and Tasks Matrix Library
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Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Finkelstein, Joshua; Rubensson, Emanuel H.; Mniszewski, Susan M.; Negre, Christian F. A. et al.

Ingår i Journal of Chemical Theory and Computation, s. 4255-4268, 2022

• DOI för Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Sparse approximate matrix-matrix multiplication for density matrix purification with error control

Artemov, Anton G.; Rubensson, Emanuel H.

Ingår i Journal of Computational Physics, 2021

• DOI för Sparse approximate matrix-matrix multiplication for density matrix purification with error control
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A unifying framework for higher order derivatives of matrix functions

Rubensson, Emanuel H.

Ingår i SIAM Journal on Matrix Analysis and Applications, s. 504-528, 2024

• DOI för A unifying framework for higher order derivatives of matrix functions

Susceptibility formulation of density matrix perturbation theory

Niklasson, Anders M. N.; Habib, Adela; Finkelstein, Joshua D.; Rubensson, Emanuel H.

Ingår i Journal of Chemical Physics, 2024

• DOI för Susceptibility formulation of density matrix perturbation theory

The Chunks and Tasks Matrix Library

Rubensson, Emanuel H.; Rudberg, Elias; Kruchinina, Anastasia; Artemov, Anton G.

Ingår i SoftwareX, 2022

• DOI för The Chunks and Tasks Matrix Library
• Ladda ner fulltext (pdf) av The Chunks and Tasks Matrix Library

Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Finkelstein, Joshua; Rubensson, Emanuel H.; Mniszewski, Susan M.; Negre, Christian F. A. et al.

Ingår i Journal of Chemical Theory and Computation, s. 4255-4268, 2022

• DOI för Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

Sparse approximate matrix-matrix multiplication for density matrix purification with error control

Artemov, Anton G.; Rubensson, Emanuel H.

Ingår i Journal of Computational Physics, 2021

• DOI för Sparse approximate matrix-matrix multiplication for density matrix purification with error control
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A density matrix approach to the convergence of the self-consistent field iteration

Upadhyaya, Parikshit; Jarlebring, Elias; Rubensson, Emanuel H.

Ingår i Numerical Algebra, Control and Optimization, s. 99-115, 2021

• DOI för A density matrix approach to the convergence of the self-consistent field iteration

Localized inverse factorization

Rubensson, Emanuel H.; Artemov, Anton G.; Kruchinina, Anastasia; Rudberg, Elias

Ingår i IMA Journal of Numerical Analysis, s. 729-763, 2021

• DOI för Localized inverse factorization
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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Finkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton et al.

Ingår i Journal of Chemical Theory and Computation, s. 6180-6192, 2021

• DOI för Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Finkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton et al.

Ingår i Journal of Chemical Theory and Computation, s. 2256-2265, 2021

• DOI för Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Parallelization and scalability analysis of inverse factorization using the chunks and tasks programming model

Artemov, Anton G.; Rudberg, Elias; Rubensson, Emanuel H.

Ingår i Parallel Computing, 2019

• DOI för Parallelization and scalability analysis of inverse factorization using the chunks and tasks programming model

Linear scaling pseudo Fermi-operator expansion for fractional occupation

Mniszewski, Susan M.; Perriot, Romain; Rubensson, Emanuel H.; Negre, Christian F. A. et al.

Ingår i Journal of Chemical Theory and Computation, s. 190-200, 2019

• DOI för Linear scaling pseudo Fermi-operator expansion for fractional occupation

On-the-fly computation of frontal orbitals in density matrix expansions

Kruchinina, Anastasia; Rudberg, Elias; Rubensson, Emanuel H.

Ingår i Journal of Chemical Theory and Computation, s. 139-153, 2018

• DOI för On-the-fly computation of frontal orbitals in density matrix expansions

Ergo: An open-source program for linear-scaling electronic structure calculations

Rudberg, Elias; Rubensson, Emanuel H.; Salek, Pawel; Kruchinina, Anastasia

Ingår i SoftwareX, s. 107-111, 2018

• DOI för Ergo: An open-source program for linear-scaling electronic structure calculations

Parameterless stopping criteria for recursive density matrix expansions

Kruchinina, Anastasia; Rudberg, Elias; Rubensson, Emanuel H.

Ingår i Journal of Chemical Theory and Computation, s. 5788-5802, 2016

• DOI för Parameterless stopping criteria for recursive density matrix expansions

Locality-aware parallel block-sparse matrix–matrix multiplication using the Chunks and Tasks programming model

Rubensson, Emanuel H.; Rudberg, Elias

Ingår i Parallel Computing, s. 87-106, 2016

• DOI för Locality-aware parallel block-sparse matrix–matrix multiplication using the Chunks and Tasks programming model
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Graph-based linear scaling electronic structure theory

Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A.; Cawkwell, Marc J. et al.

Ingår i Journal of Chemical Physics, 2016

• DOI för Graph-based linear scaling electronic structure theory

Canonical density matrix perturbation theory

Niklasson, Anders M. N.; Cawkwell, Marc J.; Rubensson, Emanuel H.; Rudberg, Elias

Ingår i Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2015

• DOI för Canonical density matrix perturbation theory
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Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics

Rubensson, Emanuel H.; Niklasson, Anders M. N.

Ingår i SIAM Journal on Scientific Computing, 2014

• DOI för Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics
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Chunks and Tasks: A programming model for parallelization of dynamic algorithms

Rubensson, Emanuel H.; Rudberg, Elias

Ingår i Parallel Computing, s. 328-343, 2014

• DOI för Chunks and Tasks: A programming model for parallelization of dynamic algorithms

Controlling errors in recursive Fermi–Dirac operator expansions with applications in electronic structure theory

Rubensson, Emanuel H.

Ingår i SIAM Journal on Scientific Computing, 2012

• DOI för Controlling errors in recursive Fermi–Dirac operator expansions with applications in electronic structure theory
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Comment on "On the optimal symmetric purification scheme of the one-particle density matrix" [Chem. Phys. Lett. 511 (2011) 159–160]

Rubensson, Emanuel H.

Ingår i Chemical Physics Letters, s. 84-85, 2012

• DOI för Comment on "On the optimal symmetric purification scheme of the one-particle density matrix" [Chem. Phys. Lett. 511 (2011) 159–160]

Nonmonotonic recursive polynomial expansions for linear scaling calculation of the density matrix

Rubensson, Emanuel H.

Ingår i Journal of Chemical Theory and Computation, s. 1233-1236, 2011

• DOI för Nonmonotonic recursive polynomial expansions for linear scaling calculation of the density matrix

Assessment of density matrix methods for linear scaling electronic structure calculations

Rudberg, Elias; Rubensson, Emanuel H.

Ingår i Journal of Physics, 2011

• DOI för Assessment of density matrix methods for linear scaling electronic structure calculations

Bringing about matrix sparsity in linear-scaling electronic structure calculations

Rubensson, Emanuel H.; Rudberg, Elias

Ingår i Journal of Computational Chemistry, s. 1411-1423, 2011

• DOI för Bringing about matrix sparsity in linear-scaling electronic structure calculations

Kohn–Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage

Rudberg, Elias; Rubensson, Emanuel H.; Salek, Pawel

Ingår i Journal of Chemical Theory and Computation, s. 340-350, 2011

• DOI för Kohn–Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage

Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions

Rudberg, Elias; Rubensson, Emanuel H.; Salek, Pawel

Ingår i Journal of Chemical Theory and Computation, s. 80-85, 2009

• DOI för Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions

Truncation of Small Matrix Elements Based on the Euclidean Norm for Blocked Data Structures

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i Journal of Computational Chemistry, s. 974-977, 2009

• DOI för Truncation of Small Matrix Elements Based on the Euclidean Norm for Blocked Data Structures

Density matrix purification with rigorous error control

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i Journal of Chemical Physics, 2008

• DOI för Density matrix purification with rigorous error control

Hartree-Fock calculations with linearly scaling memory usage

Rudberg, Elias; Rubensson, Emanuel H.; Salek, Pawel

Ingår i Journal of Chemical Physics, 2008

• DOI för Hartree-Fock calculations with linearly scaling memory usage

Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

Rubensson, Emanuel H.; Zahedi, Sara

Ingår i Journal of Chemical Physics, 2008

• DOI för Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

Rotations of occupied invariant subspaces in self-consistent field calculations

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i Journal of Mathematical Physics, 2008

• DOI för Rotations of occupied invariant subspaces in self-consistent field calculations

Recursive inverse factorization

Rubensson, Emanuel H.; Bock, Nicolas; Holmstroem, Erik; Niklasson, Anders M. N.

Ingår i Journal of Chemical Physics, 2008

• DOI för Recursive inverse factorization

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i Journal of Computational Chemistry, s. 2531-2537, 2007

• DOI för A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

Rubensson, Emanuel H.; Jensen, Hans Jorgen Aa.

Ingår i Chemical Physics Letters, s. 591-594, 2006

• DOI för Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

Systematic sparse matrix error control for linear scaling electronic structure calculations

Rubensson, Emanuel H.; Salek, Pawel

Ingår i Journal of Computational Chemistry, s. 1628-1637, 2005

• DOI för Systematic sparse matrix error control for linear scaling electronic structure calculations

Methods for Hartree–Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i Linear-Scaling Techniques in Computational Chemistry and Physics, s. 263-300, Springer, 2011

• DOI för Methods for Hartree–Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage

Sparse matrix algebra for quantum modeling of large systems

Rubensson, Emanuel H.; Rudberg, Elias; Salek, Pawel

Ingår i APPLIED PARALLEL COMPUTING, s. 90-99, 2007

Efficient computation of the density matrix with error control on distributed computer systems

Kruchinina, Anastasia; Rudberg, Elias; Rubensson, Emanuel H.

2019