Abstract:

　　VeloxChem is a science- and educational-enabling software platform for quantum molecular modeling at the levels of DFT and TDDFT. It is strictly object-oriented and written in a hybrid of the Python and C++/CUDA/HIP programming languages and it implements extremely e cient parallelism through MPI and OpenMP. Noteworthy functionalities include real and complex response functions up to cubic order with geometric derivatives of complex linear response functions to enable resonance Raman spectrum simulations and built-in interoperability with classical molecular dynamics simulations by means of an automatized force- eld generation. It installs with conda on Windows/macOS/Linux personal computers as well as it can harness the power of modern supercomputers with GPU hardware acceleration.
Largely based on VeloxChem is the eChem Jupyter book initiative that allows for interactive deep learning of the theory and methods in theoretical chemistry. The Jupyter notebooks upon which this electronic book is built present theory and numerical methods with intertwined illustrative Python code cells. In addition to this educational aspect, we find notebooks to be useful for code prototyping as a means to accelerate the process of software development.
The VIAMD graphical user interface enables visual interactive analysis of the complex molecular systems that VeloxChem can address, including the electronic structures of ground and excited states together with the associated transition densities.

Biography:

　　Mathieu Linares is an Application Expert at the PDC Center for High Performance Computing. He specializes in computational chemistry tools, with a focus on improving workflows between GROMACS and VeloxChem. He received his PhD from Paul Cézanne University, Marseille, France, and has conducted research in areas such as self-assembly, chirality, organic electronics, and protein-molecule interactions. Before joining PDC, he held an associate professor position in the Group of Scientific Visualization at Linköping University from 2018 to June 2023. His work bridges theoretical chemistry and scientific visualization, and he led the development of VIAMD, a software designed for the analysis of molecular dynamics. VIAMD integrates 3D visualization and flexible analysis components, offering tools for interactive scripting, property definition, and multidimensional analysis.