Inside Quantum Chemistry Calculations: Theory and Algorithms of Molecular Orbital Methods

A textbook that teaches quantum chemistry calculations --- methods for computing molecular energies and orbitals from the principles of quantum mechanics --- from both the theoretical and algorithmic sides.

Physics textbooks tend to present quantum chemistry as abstract mathematics; chemistry textbooks present it as a qualitative story. This book aims to bridge the two by making the subject concrete all the way down to what can be executed on a computer.

What makes this book different

First run it, then understand why: the computational procedure of the Hartree-Fock method is presented first, and the underlying principles of quantum mechanics are recovered afterwards. Experiencing a working calculation before seeing the derivation makes the theory much easier to internalize.

Hands-on in your browser: most of the exercises can be reproduced directly in GANSU Lite, the author's browser-based quantum-chemistry tool. No installation, no login --- read an equation, then verify it with a calculation in seconds.

From Hartree-Fock to excited states in a single volume: Hartree-Fock (Parts I-III), chemical bonding and geometry optimization (Part IV), electron correlation methods --- MP2, CCSD, Full CI (Part V), and excited-state methods --- CIS, ADC(2), EOM-CCSD (Part VI). All of the main methods of modern quantum chemistry are covered systematically.

First-year university mathematics is enough: linear algebra (matrices and eigenvalue problems) and calculus are the only prerequisites. No prior coursework in quantum mechanics is assumed.

Who this book is for

Undergraduate and graduate students meeting quantum chemistry for the first time --- from chemistry, computer science, or physics.

Software developers who want to understand how quantum chemistry software works under the hood.

Researchers who want to revisit the foundations of quantum chemistry in a systematic way.

About the author

Professor at Hiroshima University, specializing in parallel computing and GPU acceleration, and developer of the quantum-chemistry software GANSU. Coming from a computer-science background, he learned quantum chemistry from scratch in the course of building this software, and wrote the present book in the hope of providing a teaching text that first-time readers can actually follow.