Download Advanced Computational Chemistry with Python: A Guide to Quantum Simulations and Machine Learning Potentials 2026
Advanced Computational Chemistry with Python offers a practical pathway from fundamental concepts in physical chemistry to efficient, scalable scientific programming. Written for computational chemists, materials researchers, and graduate students, the book explores how modern computational methods can be implemented using Python and today’s leading scientific libraries.
The book combines theoretical principles with practical coding approaches in several key areas:
- Ab Initio Molecular Dynamics (AIMD): Modeling molecular behavior over time using electronic-structure calculations to capture chemical processes at the atomistic level.
- Machine Learning Interatomic Potentials: Developing neural network potentials (NNPs) capable of approaching quantum-mechanical accuracy while significantly reducing computational requirements.
- Large-Scale Quantum Simulations: Designing parallel computational workflows and using modern acceleration techniques to handle electronic-structure calculations involving thousands of atoms.
- Python for Scientific Computing: Applying NumPy, SciPy, PyTorch, and specialized quantum chemistry packages to create efficient, maintainable, and performance-oriented computational workflows.
From high-accuracy molecular simulations to AI-assisted chemical modeling, this book provides the concepts, programming techniques, and practical strategies needed to develop, optimize, and scale advanced computational chemistry applications.
eBook details
- Author (s): Livia Arden, Alice Schwarz
- Year of publication: 2026
- Publisher: Independently published
- Language: English
- ISBN: B0HGP5496D, 979-8862701937, B0HGP3XD5B
- Number of pages: 362 pages
- Book format: PDF
- File size: 4 MB
