Elias Rudberg: search on Z-Library

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1

Computation of Franck–Condon factors for many-atom systems: simulated photoelectron spectra of formic acid isotopologues

Elias Rudberg, Tore Brinck

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 263 KB

english, 2004

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

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

4

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

5

Basis set dependence of solute–solvent interaction energy of benzene in water: A HF/DFT study

Laban Bondesson, Elias Rudberg, Yi Luo, Paweł Sałek

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 530 KB

english, 2008

6

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

7

Erratum: Basis set dependence of solute–solvent interaction energy of benzene in water: A HF/DFT study

Laban Bondesson, Elias Rudberg, Yi Luo, Paweł Sałek

Journal:

Journal of Computational Chemistry

Year:

2012

File:

PDF, 24 KB

2012

8

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

9

Nonlocal Exchange Interaction Removes Half-Metallicity in Graphene Nanoribbons

Rudberg, Elias, Sałek, Paweł, Luo, Yi

Journal:

Year:

2007

Language:

english

File:

PDF, 369 KB

english, 2007

10

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

11

Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 284 KB

english, 2012

12

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

13

Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study

Rudberg, Elias, Sałek, Paweł, Rinkevicius, Zilvinas, Ågren, Hans

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 269 KB

english, 2006

14

A Linear Scaling Study of Solvent−Solute Interaction Energy of Drug Molecules in Aqua Solution

Bondesson, Laban, Rudberg, Elias, Luo, Yi, Sałek, Paweł

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 182 KB

english, 2007

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

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

Rudberg, Elias, Sałek, Paweł, Helgaker, Trygve, Ågren, Hans

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 323 KB

english, 2005

17

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

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

Efficient implementation of the fast multipole method

Rudberg, Elias, Sałek, Paweł

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 121 KB

english, 2006

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

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

23

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

24

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