Quantum Chemistry: A Practical Guide through Hand Calculations I

Fundamental Quantum Mechanics and Hartree-Fock Method

von Hiromi Nakai

266 Seiten, Hardcover

Kurzbeschreibung des Verlags

The objective of this textbook is to provide readers with a comprehensive understanding of the theoretical foundations of quantum chemical calculation programs by manually solving the working equations employed in these programs, utilizing a 'paper-and-pencil' approach. Due to the disparity between the methodologies utilized in quantum chemical calculation programs and the analytical formulations commonly described in regular quantum chemistry textbooks, this endeavor has proven particularly challenging. This volume is followed by 'Quantum Chemistry: A Practical Guide through Hand Calculations II - Electron Correlation Methods and Density Functional Theory'. Volume I begins by examining the fundamental principles of quantum mechanics before delving into numerical calculations using the Hartree-Fock method, accompanied by an array of exercises and hand‐calculation challenges. Additionally, the book includes a comprehensive appendix at its conclusion, which provides in-depth explanations of the exercises and homework assignments and summarizes the essential mathematical concepts necessary for comprehension.

This volume distills the author's extensive experience in graduate-level education, providing readers with a valuable resource for gaining a deeper understanding of quantum chemical calculation programs and their underlying theoretical foundations.

• Themen: Mathematik und Naturwissenschaften Chemie Physikalische Chemie Quanten- und theoretische Chemie
• ISBN: 9789819253500
• Sprache: Englisch
• Erscheinungsdatum: 20.11.2026
• Größe: 23.5 x 15.5 cm
• Verlag: Springer Singapore