This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning approaches. The book also provides a Python GUI and tutorials for simulating molecular biological systems and presents case studies of quantum mechanics simulations for predicting electronic properties. Its pedagogical formatting makes it easy for students to understand and follow and has been praised for providing clear and detailed explanations of complex topics. This book is ideal for graduate students and researchers in theoretical and computational biophysics, physics, chemistry, and materials science, as well as postgraduates in applied mathematics, computer science, and bioinformatics.

Includes comprehensive summary of quantum mechanical molecular dynamics and computational techniques related to it Provides pedagogical tutorials and sample algorithms for performing simulations and analyzing the data Targets broad range of fields from biophysics to material science

Autorentext

Hiqmet Kamberaj received his Bachelor of Science (Physics) in 1996 from the University of Tirana and his Master of Science (Physics) from the University of Siegen in 2000. Hiqmet completed his Ph.D. (in Computational Physics) in 2005 at Manchester Metropolitan University and post-doctoral studies at the University of Minnesota, Arizona State University, and the National Institute of Nanotechnology (University of Edmonton). He was Dean of the Faculty of Engineering from January 2017 to September 2019. He is Professor at International Balkan University, Skopje, North Macedonia. In April 2020, he published the first book in Springer Nature in Computation Science Series. In September 2021, he published his second book at De Gruyter on Classical Mechanics as a textbook. Springer Nature published his third book in the Lecture Notes in Physics Series. The fourth book was published at Lambert Academic Publishing on October 6, 2022.

Inhalt

Quantum Mechanics Molecular Dynamics in Simulations.- Basis Set Functions.- Semi-Empirical Quantum Mechanics Molecular Dynamics.- Machine Learning Quantum Mechanics Molecular Dynamics.- Quantum Mechanics Simulations Package.