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. It features interactive program access through Jupyter notebooks as well as large-scale calculations in contemporary high-performance computing (HPC) environments. With a layered Python/C++ language design, it achieves excellent parallel scaling for spectrum simulations of complex molecular systems.
VeloxChem development partners
VeloxChem is primarily developed by research software engineers at PDC and researchers at KTH Royal Institute of Technology, with contributions from researchers at other universities.
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 VeloxChem was demonstrated by calculating the electronic circular dichroism spectrum of a G-quadruplex at the level of time-dependent density functional theory in conjunction with range-separated exchange–correlation functional. For more information about this, see “VeloxChem: GPU-accelerated Fock matrix construction enabling complex polarization propagator simulations of circular dichroism spectra of G-quadruplexes” .
Links
- VeloxChem website: veloxchem.org
- VeloxChem 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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