Sign-In
Cart
Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP
Paperback
Gifts & Stationery GeneralChemistryPhysics
Publisher: Independently Published
Published: Jul 3 2025
Pages: 172
Weight: 0.62
Height: 0.37 Width: 6.69 Depth: 9.61
Language: English
Unlock the power of first-principles simulations with this accessible, comprehensive guide to electronic structure modeling using the Vienna Ab initio Simulation Package (VASP). Designed for beginners and intermediate learners, this book bridges the gap between theory and practical application in computational materials science.
Whether you're a student entering the field, a researcher seeking hands-on examples, experimentalist interested in theory, or an instructor building a course, this book provides a clear and structured path from quantum mechanical fundamentals to advanced VASP workflows.
Key Features:
Foundational Theory: Explore essential quantum mechanical models, including the particle in a box, quantum oscillator, hydrogen atom, and chemical bonding. Concepts are introduced in an intuitive and beginner-friendly style, with clear explanations and analogies.
Many-Electron Systems and DFT: Understand the limitations of traditional methods and the emergence of density functional theory (DFT). Includes detailed discussions of the Hohenberg-Kohn theorems, Kohn-Sham equations, and exchange-correlation functionals.
VASP Practical Guide: Step-by-step instructions on how to compile, configure, and run VASP on various platforms, including Linux and Apple Silicon. Learn how to prepare input files (POSCAR, INCAR, KPOINTS, POTCAR) and interpret results.
Hands-On Simulations: Includes practical examples for geometry optimization, electronic structure analysis, band structure and density of states (DOS) calculations, vibrational analysis, transition state search (NEB), molecular dynamics, and more.
Python Integration: Features original Python scripts for processing VASP outputs and automating workflows-ideal for researchers seeking to build efficient simulation pipelines.
Educational Focus: Developed by a professor with extensive experience mentoring students and publishing in theoretical chemistry, the book emphasizes clarity, accessibility, and pedagogical structure.
Who Should Read This Book?
Graduate students and advanced undergraduates in materials science, physics, chemistry, and nanotechnology.
Researchers transitioning to first-principles simulations or learning VASP for the first time.
Instructors developing coursework in computational materials modeling.
No Prior VASP Experience Required
All examples are designed to be reproducible, with Linux command-line instructions and explanations tailored to beginners. While the book assumes familiarity with basic quantum mechanics, each concept is revisited and clarified with a focus on practical application.
This is more than just a manual-it is a complete educational resource, combining rigor and hands-on experience to equip you for real-world simulation challenges.
Also in
Gifts & Stationery General
Bear Hugs Notecards: (Cute Notecards, Notecards for Friends, Artistic Notecards with Envelopes)
Chronicle Books
Other
Sketchbook: 8.5 x 11 Notebook for Creative Drawing and Sketching Activities with Tiger Skin Themed Cover Design
Publishing, Stroke Path
Paperback
The World of Agatha Christie: And Then There Were None a 1000-Piece Jigsaw Puzzle: Illustrated by Ruby Ash
Agatha Christie Ltd, Agatha Christie
Other
Brain Games - Sticker by Number - Vintage: Animals (28 Images to Sticker)
New Seasons
Brain Games
Publications International Ltd
Paperback
Brain Games - Sticker by Number: Be Calm (28 Images to Sticker)
New Seasons
Brain Games
Publications International Ltd
Paperback
White Teeth, Red Blood: Selected Vampiric Verses
Baudelaire, Charles
Dickinson, Emily
Byron, George Gordon, 1788-
Hardcover
Brain Games - Sticker by Number: Flowers & Nature (28 Images to Sticker)
Brain Games
New Seasons
Publications International Ltd
Paperback
Poisoning the Well: How Forever Chemicals Contaminated America
Udasin, Sharon
Frazin, Rachel
Hardcover
After Dinner Amusements: Truth or Dare for Couples: 50 Questions and Challenges
Chronicle Books
Other
Living Off Grid: 50 Steps to Unplug, Become Self-Sufficient, and Build the Homestead of Your Dreams
Mitchell, Ryan
Paperback
Brain Games - Sticker by Number: Gilded Gardens (24 Images to Sticker): Includes 2 Foil Sticker Sheets to Complete Each Image!
New Seasons
Brain Games
Publications International Ltd
Paperback
The Three Books of Enoch, Plus the Enoch Portions of the Book of Jasher
Ben Elisha, Ishmael
Paperback
Learning Japanese Hiragana and Katakana: A Workbook for Self-Study
Takagaki, Tetsuo
Henshall, Kenneth G.
Paperback
After Dinner Amusements: Have You Ever?: 50 Fun Questions for Family and Friends
Chronicle Books
Other
A Year of Compassion: 52 Weeks of Living Zero-Waste, Plant-Based, and Cruelty-Free
Patrick-Goudreau, Colleen
Paperback
The Power of Character Strengths: Appreciate and Ignite Your Positive Personality
McGrath, Robert E.
Niemiec, Ryan M.
Paperback
Elvis and Me: The True Story of the Love Between Priscilla Presley and the King of Rock N' Roll
Harmon, Sandra
Presley, Priscilla
Paperback
Historias cortas en aleman - Aprende alemán escuchando historias y practicando: Audiohistorias y ejercicios de nivel A1, A2 con vocabulario suizo, aus
Hertweck, Nico
Hertweck, Isell
Paperback
Sketchbook 7 X 10 FlipTop Landscape Black Spiral Hardcover Mixed Media Sketchbook for Drawing: Acid-Free Quality Paper (128 Pages)
Union Square & Co
Hardcover
Tesla & The Cabbage Patch Kids: Exploring the lost Empire of Tartaria and the Reset of 1776
Anderson, Guy Peter
Paperback
Brain Games - Sticker by Number: Stress Free #2 (28 Images to Sticker)
New Seasons
Brain Games
Publications International Ltd
Paperback
Arctic Passages: Ice, Exploration, and the Battle for Power at the Top of the World
Mulvaney, Kieran
Hardcover
The Gnostic Gospels: The Complete Collection (The Gospel of Mary Magdalene, Judas, Thomas, Phillip, Truth)
Jaffery, Adrienne
Paperback
Brain Games - Large Print Bible Word Search: The Wisdom Books: Job, Psalms, Proverbs, Ecclesiastes, and Song of Solomon
Brain Games
Publications International Ltd
Paperback