Rubensson, Emanuel: search on Z-Library

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1

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

Rubensson, Emanuel H., Zahedi, Sara

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 435 KB

english, 2008

2

Canonical density matrix perturbation theory

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

Journal:

Physical Review E

Year:

2015

Language:

english

File:

PDF, 256 KB

english, 2015

3

Linear scaling pseudo Fermi-operator expansion for fractional occupation

Mniszewski, Susan M., Perriot, Romain, Rubensson, Emanuel H., Negre, Christian F. A., Cawkwell, Marc J., Niklasson, Anders M.N.

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.10 MB

english, 2018

4

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

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

Journal:

Parallel Computing

Year:

2019

Language:

english

File:

PDF, 922 KB

english, 2019

5

Systematic sparse matrix error control for linear scaling electronic structure calculations

Emanuel H. Rubensson, Paweł Sałek

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 312 KB

english, 2005

6

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

Emanuel H. Rubensson, Elias Rudberg, Paweł Sałek

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 597 KB

english, 2007

7

Bringing about matrix sparsity in linear-scaling electronic structure calculations

Emanuel H. Rubensson, Elias Rudberg

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 790 KB

english, 2011

8

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

Emanuel H. Rubensson, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

9

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

Emanuel H. Rubensson

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 195 KB

english, 2012

10

Controlling Errors in Recursive Fermi–Dirac Operator Expansions with Applications in Electronic Structure Theory

Rubensson, Emanuel H.

Journal:

SIAM Journal on Scientific Computing

Year:

2012

Language:

english

File:

PDF, 692 KB

english, 2012

11

Truncation of small matrix elements based on the Euclidean norm for blocked data structures

Emanuel H. Rubensson, Elias Rudberg, Paweł Sałek

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 193 KB

english, 2009

12

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

Rubensson, Emanuel H., Rudberg, Elias

Journal:

Parallel Computing

Year:

2014

Language:

english

File:

PDF, 693 KB

english, 2014

13

Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix

Rubensson, Emanuel H.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.19 MB

english, 2011

14

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

Rudberg, Elias, Rubensson, Emanuel H., Sałek, Paweł

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 449 KB

english, 2009

15

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

Rudberg, Elias, Rubensson, Emanuel H., Sałek, Paweł

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 4.02 MB

english, 2011

16

Rotations of occupied invariant subspaces in self-consistent field calculations

Rubensson, Emanuel H., Rudberg, Elias, Sałek, Paweł

Journal:

Journal of Mathematical Physics

Year:

2008

Language:

english

File:

PDF, 582 KB

english, 2008

17

Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

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

Journal:

SIAM Journal on Scientific Computing

Year:

2014

Language:

english

File:

PDF, 669 KB

english, 2014

18

Hartree–Fock calculations with linearly scaling memory usage

Rudberg, Elias, Rubensson, Emanuel H., Sałek, Paweł

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

19

Recursive inverse factorization

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

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 684 KB

english, 2008

20

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

Rubensson, Emanuel H., Rudberg, Elias

Journal:

Parallel Computing

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

21

Parameterless stopping criteria for recursive density matrix expansions

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

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 483 KB

english, 2016

22

Graph-based linear scaling electronic structure theory

Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.77 MB

english, 2016

23

Density matrix purification with rigorous error control

Rubensson, Emanuel H., Rudberg, Elias, Sałek, Paweł

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 651 KB

english, 2008

24

On-The-Fly Computation of Frontal Orbitals in Density Matrix Expansions

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

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 2.61 MB

english, 2017

25

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

Rudberg, Elias, Rubensson, Emanuel H., Sałek, Paweł, Kruchinina, Anastasia

Journal:

Year:

2018

Language:

english

File:

PDF, 779 KB

english, 2018

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