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Authors: Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen, Gabriel A. Gerez, Peter Wind, Roberto Di Remigio Eikås, Evgueni Dinvay and Luca Fredinai.
Mathematical tools to improve precision and efficiency
Our recent development, the VAMPyR (Very Accurate Multiresolution Python Routines) library, uses these mathematical tools to improve precision and efficiency in solving the fundamental equations of quantum chemistry.
From the Hartree–Fock equations to the time-dependent Schrödinger equation, VAMPyR helps bridge the gap between the theoretical formulations and the practical implementation, facilitating development. The reader is invited to explore the features of VAMPyR and test its capabilities through practical examples. VAMPyR proves to be a versatile and user-friendly tool, for a wide range of computational scenarios.
Findings
In our work with VAMPyR, we've noted that the tool is versatile and user-friendly across various applications, including addressing the Hartree–Fock equations, solvation methods, relativistic effects, and integrations with other quantum chemistry packages in Python. This flexibility simplifies the prototyping and development of new methods, allowing researchers to effectively implement and test new computational techniques.
Publication
April, 26th 2024.J. Chem. Phys.. 2024;160(16). doi:10.1063/5.0203401. VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
Funding provided by Hylleraas Centre and UiT.