Draft:VeloxChem

Review waiting, please be patient.

This may take 3 months or more, since drafts are reviewed in no specific order. There are 4,782 pending submissions waiting for review.

If the submission is accepted, then this page will be moved into the article space.
If the submission is declined, then the reason will be posted here.
In the meantime, you can continue to improve this submission by editing normally.

Where to get help

If you need help editing or submitting your draft, please ask us a question at the AfC Help Desk or get live help from experienced editors. These venues are only for help with editing and the submission process, not to get reviews.
If you need feedback on your draft, or if the review is taking a lot of time, you can try asking for help on the talk page of a relevant WikiProject. Some WikiProjects are more active than others so a speedy reply is not guaranteed.

How to improve a draft

Wikipedia:Contributing to Wikipedia – a basic overview on how to edit Wikipedia.
Help:Wikitext – how to use the markup
Help:Referencing for beginners – how to include references
Wikipedia:Article development – how to develop your article
Wikipedia:Writing better articles – how to improve your article
Wikipedia:Verifiability – make sure your article includes reliable third-party sources

You can also browse Wikipedia:Featured articles and Wikipedia:Good articles to find examples of Wikipedia's best writing on topics similar to your proposed article.

Improving your odds of a speedy review

To improve your odds of a faster review, tag your draft with relevant WikiProject tags using the button below. This will let reviewers know a new draft has been submitted in their area of interest. For instance, if you wrote about a female astronomer, you would want to add the Biography, Astronomy, and Women scientists tags.

Add tags to your draft

Editor resources

Easy tools: Citation bot (help) | Advanced: Fix bare URLs

Reviewer tools

Instructions · What links here · VeloxChem (talk: + · bio) · (log) · Copyvios report · reFill · Citation Bot · (Search: Google, Wikipedia) · Submitted 45 days ago by Wikipanor (talk: D · +) · Last edited 44 days ago by Wikipanor

VeloxChem is a quantum chemistry program based on Kohn–Sham density functional theory (DFT). The name is derived from the Latin word velox, meaning "swift" or "rapid". Its main developer node is the KTH Center for Scientific Computing (KCSC) at the KTH Royal Institute of Technology (KTH) in Stockholm, Sweden. It is a free, open-source software released under the BSD 3-clause license.

History

The VeloxChem project was started in 2018 by a core team of researchers in the Division of Theoretical Chemistry and Biology at KTH with the aim to create a science- and education-enabling software, allowing for efficient massively parallel execution in high-performance computing (HPC) environments. It adopted an object-oriented software engineering approach with numerical solvers and chemistry methods implemented in the Python programming language, while compute intensive routines are implemented in C++/CUDA/HIP ^[1].

Features

VeloxChem presents a means for interactive training and education ^[2] as well as accelerated method development ^[3] through Jupyter notebooks. Modeling of complex molecular systems is facilitated by a strong focus on quantum-classical interoperability and semi-automatized workflows ^[4].

VeloxChem implements real and complex (damped) response theory, also known as the time-dependent DFT and complex polarization propagator (CPP) approaches, respectively ^[5]. Linear, quadratic, and cubic response functions are made available for all rungs of Jacob's ladder of exchange-correlation functionals ^[6], which facilitates modeling of single- and multi-photon spectroscopies ^[7].

VeloxChem demonstrates exceptional performance on HPC cluster resources with GPU-accelerated nodes, enabling applications with large-scale molecular systems and varying spectroscopies such as infra-red absorption ^[8] and electronic circular dichroism ^[9].

External links

^ Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. VeloxChem: A Python‐driven Density‐functional Theory Program for Spectroscopy Simulations in High‐performance Computing Environments. WIREs Comput Mol Sci 2020, 10 (5), e1457. https://doi.org/10.1002/wcms.1457
^ Fransson, T.; Delcey, M. G.; Brumboiu, I. E.; Hodecker, M.; Li, X.; Rinkevicius, Z.; Dreuw, A.; Rhee, Y. M.; Norman, P. eChem: A Notebook Exploration of Quantum Chemistry. J. Chem. Educ. 2023, 100 (4), 1664–1671. https://doi.org/10.1021/acs.jchemed.2c01103
^ Hodecker, M.; Norman, P.; Brumboiu, I. E. eChem: Accelerated Method Development in Quantum Chemistry with Notebooks. Chem. Methods 2025, 2500033. https://doi.org/10.1002/cmtd.202500033
^ De Gracia Trivino, J. A.; Brumboiu, I. E.; Carrasco-Busturia, D.; Li, X.; Li, C.; Linares, M.; Lindfeld, V.; Rhee, Y. M.; Rune, J.; Van Hoorn, B.; Norman, P.; Ahlquist, M. S. G. VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems. J. Phys. Chem. A 2025, 129 (32), 7575–7587. https://doi.org/10.1021/acs.jpca.5c03187
^ Norman, P.; Ruud, K.; Saue, T. Principles and Practices of Molecular Properties: Theory, Modeling and Simulations, First edition.; John Wiley & Sons: Hoboken, NJ, 2018
^ Ahmadzadeh, K.; Li, X.; Rinkevicius, Z.; Norman, P.; Zaleśny, R. Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation. J. Phys. Chem. Lett. 2024, 15 (4), 969–974. https://doi.org/10.1021/acs.jpclett.3c03513
^ Ahmadzadeh, K.; Zaleśny, R.; Li, X.; Rinkevicius, Z.; Hu, W.; Norman, P. Effects of Molecular Aggregation on Dynamic Third-Order Nonlinear Optical Responses: Oligo(Thiophene-Benzothiadiazole) as a Case Study. J. Chem. Theory Comput. 2026, acs.jctc.6c00268. https://doi.org/10.1021/acs.jctc.6c00268
^ Andersen, J. H.; Brumboiu, I. E.; Hodecker, M.; Li, X.; Norman, P.; Rinkevicius, Z. VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra. J. Phys. Chem. A 2026, 130 (2), 569–580. https://doi.org/10.1021/acs.jpca.5c04510
^ Li, X.; Linares, M.; Norman, P. VeloxChem: GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes. J. Phys. Chem. A 2025, 129 (2), 633–642. https://doi.org/10.1021/acs.jpca.4c07510

[1] Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. VeloxChem: A Python‐driven Density‐functional Theory Program for Spectroscopy Simulations in High‐performance Computing Environments. WIREs Comput Mol Sci 2020, 10 (5), e1457. https://doi.org/10.1002/wcms.1457

[2] Fransson, T.; Delcey, M. G.; Brumboiu, I. E.; Hodecker, M.; Li, X.; Rinkevicius, Z.; Dreuw, A.; Rhee, Y. M.; Norman, P. eChem: A Notebook Exploration of Quantum Chemistry. J. Chem. Educ. 2023, 100 (4), 1664–1671. https://doi.org/10.1021/acs.jchemed.2c01103

[3] Hodecker, M.; Norman, P.; Brumboiu, I. E. eChem: Accelerated Method Development in Quantum Chemistry with Notebooks. Chem. Methods 2025, 2500033. https://doi.org/10.1002/cmtd.202500033

[4] De Gracia Trivino, J. A.; Brumboiu, I. E.; Carrasco-Busturia, D.; Li, X.; Li, C.; Linares, M.; Lindfeld, V.; Rhee, Y. M.; Rune, J.; Van Hoorn, B.; Norman, P.; Ahlquist, M. S. G. VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems. J. Phys. Chem. A 2025, 129 (32), 7575–7587. https://doi.org/10.1021/acs.jpca.5c03187

[5] Norman, P.; Ruud, K.; Saue, T. Principles and Practices of Molecular Properties: Theory, Modeling and Simulations, First edition.; John Wiley & Sons: Hoboken, NJ, 2018

[6] Ahmadzadeh, K.; Li, X.; Rinkevicius, Z.; Norman, P.; Zaleśny, R. Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation. J. Phys. Chem. Lett. 2024, 15 (4), 969–974. https://doi.org/10.1021/acs.jpclett.3c03513

[7] Ahmadzadeh, K.; Zaleśny, R.; Li, X.; Rinkevicius, Z.; Hu, W.; Norman, P. Effects of Molecular Aggregation on Dynamic Third-Order Nonlinear Optical Responses: Oligo(Thiophene-Benzothiadiazole) as a Case Study. J. Chem. Theory Comput. 2026, acs.jctc.6c00268. https://doi.org/10.1021/acs.jctc.6c00268

[8] Andersen, J. H.; Brumboiu, I. E.; Hodecker, M.; Li, X.; Norman, P.; Rinkevicius, Z. VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra. J. Phys. Chem. A 2026, 130 (2), 569–580. https://doi.org/10.1021/acs.jpca.5c04510

[9] Li, X.; Linares, M.; Norman, P. VeloxChem: GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes. J. Phys. Chem. A 2025, 129 (2), 633–642. https://doi.org/10.1021/acs.jpca.4c07510

[1]

[2]

[3]

[4]

[5]

[6]

[7]

[8]

[9]