Quantum Crystallography

Chérif Matta, Lulu Huang, Louis Massa

• Publisher: De Gruyter
• Year: 2023
• Print ISBN: 9783110565669
• eBook ISBN: 9783110565713
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.

Table of contents

• Title Page
• Copyright
• Contents
• Acknowledgements
• About the authors
• Introduction
• Chapter 1 Some basic concepts of crystallography
• Chapter 2 Some basic concepts of quantum chemistry
• Chapter 3 Quantum crystallography: an introduction
• Chapter 4 Example applications of the Clinton equations
• Chapter 5 The kernel energy method: a computational approach to large systems
• Chapter 6 The kernel energy method: accurate and fast calculations on large systems by example
• Chapter 7 The quantum theory of atoms in molecules
• Chapter 8 The quantum theory of atoms in molecules and quantum crystallography: a symbiosis
• Chapter 9 The calculation of the energy
• Appendix 1 Historical note: N-representability
• Appendix 2 Comments regarding new discussions of quantum crystallography
• Appendix 3 Publications on quantum crystallography by the authors
• Epilogue
• Index