VeloxChem
A science- and education-enabling software platform for quantum molecular modelling on contemporary and future HPC systems
What is VeloxChem
VeloxChem is a Python-based open-source quantum chemistry software developed for the calculation of molecular properties and simulation of a variety of spectroscopies.
As well as being used for massive research simulations, the VeloxChem platform has been designed and developed to make it possible for university students to explore quantum chemistry in much the same way that the Python NumPy package can be used to explore linear algebra. For example, undergraduate students can implement their own self-consistent field (SCF) optimizer of ground state wave functions in Python on a laptop within the limited time of a university course exercise.
VeloxChem development partners
VeloxChem is primarily developed by research software engineers and application experts at PDC and the KTH Royal Institute of Technology with contributions from researchers at other universitites.
Current developments
Recently, the VeloxChem team at KTH and PDC implemented the evaluation of electron repulsion integrals (ERIs) and Fock matrix formation on GPUs to push the limit of the sizes of the systems that can be routinely studied with VeloxChem. The performance of the Fock matrix formation and ERI evaluation in VeloxChem was tested by running Hartree-Fock calculations for a series of water clusters on Dardel. For more information about this, see VeloxChem: Electron Repulsion Integrals and Fock Matrix Formation on GPUs .
Links
- VeloxChem website: veloxchem.org
- GROMACS GitLab repository: gitlab.com/veloxchem/veloxchem
- VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments (introductory paper about VeloxChem)
- VeloxChem — Quantum Molecular Modelling in HPC Environments (article about the reasons and need for developing VeloxChem, the goals and structure of the software and its efficiency)
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