Quantum chemistry in the age of machine learning. (2022)

• Record Type: Book
• Further Information: Note: Edited by Pavlo O. Dral.
• Editors: Dral, Pavlo O
• Contents: 1. Very brief introduction to quantum chemistry; 2. Density functional theory; 3. Semiempirical quantum mechanical methods; 4. From small molecules to solid-state materials: A brief discourse on an example of carbon compounds; 5. Basics of dynamics; 6. Machine learning: An overview; 7. Unsupervised learning; 8. Neural networks; 9. Kernel methods; 10. Bayesian inference; 11. Potentials based on linear models; 12. Neural network potentials; 13. Kernel method potentials; 14. Constructing machine learning potentials with active learning; 15. Excited-state dynamics with machine learning; 16. Machine learning for vibrational spectroscopy; 17. Molecular structure optimizations with Gaussian process regression; 18. Learning electron densities; 19. Learning dipole moments and polarizabilities; 20. Learning excited-state properties; 21. Learning from multiple quantum chemical methods: ?-learning, transfer learning, co-kriging, and beyond; 22. Data-driven acceleration of coupled-cluster and perturbation theory methods; 23. Redesigning density functional theory with machine learning; 24. Improving semiempirical quantum mechanical methods with machine learning; 25. Machine learning wavefunction; 26. Analysis of nonadiabatic molecular dynamics trajectories; 27. Design of organic materials with tailored optical properties: Predicting quantum-chemical polarizabilities and derived Quantities
• Publisher Details: Amsterdam : Elsevier
• Publication Date: 2022
• Extent: 1 online resource, illustrations
• Subjects: 541.280285631; Quantum chemistry; Quantum chemistry -- Data processing; Machine learning
• Languages: English
• ISBNs: 9780323886048
• Related ISBNs: 9780323900492
• Notes: Note: Description based on CIP data; resource not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
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