Institute of Applied Analysis and Numerical Simulation

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11 to 20 of 28 Results

calibration.tar.gz Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization Gzip Archive - 12.3 MB - MD5: 6abb2580b1c2d5ef04af681e2f86291c
readme.md Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization Markdown Text - 4.5 KB - MD5: 44d87e37607cc42e2123da5eaba59884
requirements.txt Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization Plain Text - 312 B - MD5: c86691b6315c9758d2156d9549c5fde3
Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals Sep 6, 2024 Bordignon, Andrea; Cances, Eric; Dusson, Geneviève; Kemlin, Gaspard; Lainez Reyes, Rafael; Stamm, Benjamin, 2024, "Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals", https://doi.org/10.18419/DARUS-4469, DaRUS, V1 Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals". The .zip file contains everything needed to generate the plots shown in the paper, as well as the code to run your own simulations with the bounds...
aposteriori_kohn_sham.tar.gz Sep 6, 2024 - Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals Gzip Archive - 190.0 MB - MD5: 8b916b594242df65574dd9d14a1205a7
Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking" May 29, 2024 Kemlin, Gaspard; Carvalho Corso, Thiago; Stamm, Benjamin; Melcher, Christof, 2024, "Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking"", https://doi.org/10.18419/DARUS-4229, DaRUS, V1 Data for reproducibility of the numerical simulations of the research paper "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking". The .zip file contains everything needed to generate the plots shown in the paper, as well as the code to run your own simulations of the Gross-Pitaevskii equation with the numerical method present...
vortex_tracking_paper_DaRUS.tar.gz May 29, 2024 - Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking" Gzip Archive - 2.8 GB - MD5: 38a08f70e4d492bd3bc6e5ee63d5150f
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Feb 26, 2024 Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/DARUS-4030, DaRUS, V1 Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins".
analysis.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 640.0 KB - MD5: 5706a7b1fb4e4acf126811e1eab9a083 Jupyter notebooks for generating plots and tables.
codes.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 405.4 MB - MD5: ef130420d95d4467dd1bb7a664c6186e Copies of ddX and Psi4 used in the simulations.

calibration.tar.gz

Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization

Gzip Archive - 12.3 MB -

readme.md

Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization

Markdown Text - 4.5 KB -

requirements.txt

Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization

Plain Text - 312 B -

Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals

Sep 6, 2024

Bordignon, Andrea; Cances, Eric; Dusson, Geneviève; Kemlin, Gaspard; Lainez Reyes, Rafael; Stamm, Benjamin, 2024, "Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals", https://doi.org/10.18419/DARUS-4469, DaRUS, V1

Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals". The .zip file contains everything needed to generate the plots shown in the paper, as well as the code to run your own simulations with the bounds...

aposteriori_kohn_sham.tar.gz

Sep 6, 2024 - Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals

Gzip Archive - 190.0 MB -

Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking"

May 29, 2024

Kemlin, Gaspard; Carvalho Corso, Thiago; Stamm, Benjamin; Melcher, Christof, 2024, "Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking"", https://doi.org/10.18419/DARUS-4229, DaRUS, V1

Data for reproducibility of the numerical simulations of the research paper "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking". The .zip file contains everything needed to generate the plots shown in the paper, as well as the code to run your own simulations of the Gross-Pitaevskii equation with the numerical method present...

vortex_tracking_paper_DaRUS.tar.gz

May 29, 2024 - Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking"

Gzip Archive - 2.8 GB -

Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Feb 26, 2024

Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/DARUS-4030, DaRUS, V1

Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins".

analysis.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 640.0 KB -

Jupyter notebooks for generating plots and tables.

codes.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 405.4 MB -

Copies of ddX and Psi4 used in the simulations.

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