Methods in Molecular Modelling: Methods, Algorithms and Implementation

Methods in Molecular Modelling: Methods, Algorithms and Implementation offers a brief, concise and functional overview of methods available for materials modeling, enabling readers to identify the right level of theory for their calculations. It explains the pros and cons of each method, giving the reader an understanding for which method and which level of theory to apply to get trustable results for the minimum computational cost. It serves as the foundation volume for a series which will explore different application areas in detail.The theoretical foundations of methods for modeling molecules and materials are complex, and in addition to physics and chemistry, they also require a solid understanding of mathematics and programming. Beginners in this area will appreciate helpful case studies and examples of application in this book, rather than the derivation of complicated equations. Through a balanced ratio of theoretical background of methods and practical application of these methods to representative problems from physics, chemistry, and materials science, this book teaches how to perform calculations that enable them to design new materials. More experienced researchers will also appreciate the practical applications described that can be used to prepare lectures. Tutorial chapters in Part 1 introduce the basics of each method in a confident manner, similar to the very successful TYC modelling course Applications chapters in Part 2 from world leaders in their fields provide an overview of what can be done using current methods on current computer architectures Balanced explanations of the limitations of certain approaches for certain problems will help beginners become confident in what method to use INDICE: Part 1 Fundamentals of Materials Modelling 1. Interatomic Potentials 2. Introduction to DFT and Periodic DFT 3. Dealing with the Self Interaction Error 4. Molecular Dynamics and AIMD 5. Linear Scaling DFT 6. GW Theory 7. QM/MM Techniques in Materials Modelling 8. Quantum Monte Carlo Part 2 Practicalities of Materials Modelling 4. Molecular Calculations 5. Surface Calculations 6. Vibrational Properties 7. Modelling of nano-clusters and particles 8. Crystal Structure Prediction 9. Machine Learning in DFT and IP Modelling 10. Modelling Nucleation 11. Modelling defects in solids 12. Treating Van der Waals In DFT 13. Modelling Porous Materials 14. Conclusion and Future Outlook

• ISBN: 978-0-443-18763-6
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 350
• Fecha Publicación: 01/08/2023
• Nº Volúmenes: 1
• Idioma: Inglés