Theoretical and Computational Chemistry: Gauge Theories for Chemical Physics and Excited State Methods

Emanuele Curotto

Book

Theoretical and Computational Chemistry

Gauge Theories for Chemical Physics and Excited State Methods

Language: English

Published/Copyright: 2026

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About this book

The mathematical structure of gauge theory is a union of many modern algebraic concepts.
The book provides the background to understand gauge theory and use it in computational chemistry.
It introduces two powerful methods used in modern computational chemistry: The Diffusion Monte Carlo
algorithm and Ring Polymer Molecular Dynamics. Gauge theory is used to derive a convergent version
of the ground state probability amplitude approach for the simulation of excited states.
Contains some recent advances in theoretical and computational chemistry. Clear, coherently written
explanation of the various background mathematical concepts. Accessible to undergraduate
students with many exercises for readers to achieve mastery of the subjects.

Most recent advances in theoretical and computational chemistry.
Clear, coherently written explanation of the various background mathematical concepts.
Accessible to undergraduate students with many exercises for readers to achieve mastery of the subjects.

Author / Editor information

Emanuele Curotto, Arcadia University, USA.

Topics

Publicly Available

Frontmatter
I

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Dedication
V

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Introduction
VII

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Contents
XV

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1 Vector spaces
1

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2 Applications of vector spaces
22

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3 Elements of group theory
49

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4 An introduction to Lie algebras
67

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5 The diffusion Monte Carlo method
92

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6 Variational methods
113

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7 Excited states methods
135

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8 Essentials of differential geometry
151

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9 Stereographic projections for the n-sphere
169

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10 Coordinates for systems of point particles
187

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11 Diffusion Monte Carlo in manifolds
211

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12 Hamilton’s principle
231

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13 The Feynman path integral
256

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14 Ring polymer molecular dynamics
277

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15 Essential electrodynamics
298

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16 Nonrelativistic gauge theory
318

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17 Excited states from the Stark effect
341

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Bibliography

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Index
375

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Publishing information

Pages and Images/Illustrations in book

eBook published on:

March 30, 2026

eBook ISBN:

9783111610207

Paperback published on:

March 30, 2026

Paperback ISBN:

9783111610085

Pages and Images/Illustrations in book

Front matter:

18

Main content:

378

Illustrations:

28

Coloured Illustrations:

10

Tables:

9

https://doi.org/10.1515/9783111610207

eBook ISBN: 9783111610207

Paperback ISBN: 9783111610085

Keywords for this book

Diffusion Monte Carlo Algorithms; Ring Polymer Molecular Dynamics.

Audience(s) for this book

Students and researchers in chemistry.

Safety & product resources

Manufacturer information:: Walter de Gruyter GmbH
Genthiner Straße 13
10785 Berlin; productsafety@degruyterbrill.com

Theoretical and Computational Chemistry

Overview

About this book

Author / Editor information

Topics

Table of contents

Frontmatter

Dedication

Introduction

Contents

1 Vector spaces

2 Applications of vector spaces

3 Elements of group theory

4 An introduction to Lie algebras

5 The diffusion Monte Carlo method

6 Variational methods

7 Excited states methods

8 Essentials of differential geometry

9 Stereographic projections for the n-sphere

10 Coordinates for systems of point particles

11 Diffusion Monte Carlo in manifolds

12 Hamilton’s principle

13 The Feynman path integral

14 Ring polymer molecular dynamics

15 Essential electrodynamics

16 Nonrelativistic gauge theory

17 Excited states from the Stark effect

Bibliography

Index

Bibliographic data