Emanuel Rubensson

A unifying framework for higher order derivatives of matrix functions

Rubensson, Emanuel H.

Part of SIAM Journal on Matrix Analysis and Applications, p. 504-528, 2024

• DOI for 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.

Part of Journal of Chemical Physics, 2024

• DOI for Susceptibility formulation of density matrix perturbation theory

The Chunks and Tasks Matrix Library

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

Part of SoftwareX, 2022

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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.

Part of Journal of Chemical Theory and Computation, p. 4255-4268, 2022

• DOI for 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.

Part of Journal of Computational Physics, 2021

• DOI for 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.

Part of SIAM Journal on Matrix Analysis and Applications, p. 504-528, 2024

• DOI for 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.

Part of Journal of Chemical Physics, 2024

• DOI for Susceptibility formulation of density matrix perturbation theory

The Chunks and Tasks Matrix Library

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

Part of SoftwareX, 2022

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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.

Part of Journal of Chemical Theory and Computation, p. 4255-4268, 2022

• DOI for 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.

Part of Journal of Computational Physics, 2021

• DOI for 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.

Part of Numerical Algebra, Control and Optimization, p. 99-115, 2021

• DOI for 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

Part of IMA Journal of Numerical Analysis, p. 729-763, 2021

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 6180-6192, 2021

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 2256-2265, 2021

• DOI for 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.

Part of Parallel Computing, 2019

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 190-200, 2019

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 139-153, 2018

• DOI for 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

Part of SoftwareX, p. 107-111, 2018

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 5788-5802, 2016

• DOI for 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

Part of Parallel Computing, p. 87-106, 2016

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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.

Part of Journal of Chemical Physics, 2016

• DOI for Graph-based linear scaling electronic structure theory

Canonical density matrix perturbation theory

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

Part of Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2015

• DOI for 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.

Part of SIAM Journal on Scientific Computing, 2014

• DOI for 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

Part of Parallel Computing, p. 328-343, 2014

• DOI for 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.

Part of SIAM Journal on Scientific Computing, 2012

• DOI for 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.

Part of Chemical Physics Letters, p. 84-85, 2012

• DOI for 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.

Part of Journal of Chemical Theory and Computation, p. 1233-1236, 2011

• DOI for 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.

Part of Journal of Physics, 2011

• DOI for 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

Part of Journal of Computational Chemistry, p. 1411-1423, 2011

• DOI for 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

Part of Journal of Chemical Theory and Computation, p. 340-350, 2011

• DOI for 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

Part of Journal of Chemical Theory and Computation, p. 80-85, 2009

• DOI for 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

Part of Journal of Computational Chemistry, p. 974-977, 2009

• DOI for 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

Part of Journal of Chemical Physics, 2008

• DOI for Density matrix purification with rigorous error control

Hartree-Fock calculations with linearly scaling memory usage

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

Part of Journal of Chemical Physics, 2008

• DOI for 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

Part of Journal of Chemical Physics, 2008

• DOI for 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

Part of Journal of Mathematical Physics, 2008

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

Recursive inverse factorization

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

Part of Journal of Chemical Physics, 2008

• DOI for Recursive inverse factorization

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

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

Part of Journal of Computational Chemistry, p. 2531-2537, 2007

• DOI for 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.

Part of Chemical Physics Letters, p. 591-594, 2006

• DOI for 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

Part of Journal of Computational Chemistry, p. 1628-1637, 2005

• DOI for 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

Part of Linear-Scaling Techniques in Computational Chemistry and Physics, p. 263-300, Springer, 2011

• DOI for 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

Part of APPLIED PARALLEL COMPUTING, p. 90-99, 2007

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

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

2019