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
Go-To Notebook with Mohawk Paper, Midnight Blue Blank: (Blank Notebooks, Simple Notebook, Blue Notebook)
Chronicle Books
Other
This Earthly Globe: A Venetian Geographer and the Quest to Map the World
Andrea Di Robilant
Paperback
Flow Hive's Book of Bees and Beekeeping: Protect, Enjoy, Harvest
Anderson, Stuart
Anderson, Cedar
Hardcover
The Official Pumpkin Spice Café Cookbook: 60 Delicious Dream Harbor Recipes
Gilmore, Laurie
Thomas, Heather
Hardcover
Brain Games - Sticker by Number: Snoopy (Officially Licensed Peanuts Product)
New Seasons
Brain Games
Publications International Ltd
Paperback
The Investor's Odyssey: Resisting the Sirens and Playing the Long Game
Mayer, Christopher W.
Hardcover
Bear Hugs Notecards: (Cute Notecards, Notecards for Friends, Artistic Notecards with Envelopes)
Chronicle Books
Other
Brain Games - Sticker by Number: Flowers & Nature Stained Glass (28 Images to Sticker)
Brain Games
New Seasons
Publications International Ltd
Paperback
Learning Japanese Hiragana and Katakana: A Workbook for Self-Study
Takagaki, Tetsuo
Henshall, Kenneth G.
Paperback
3-Color Botanical Cyanotype Kit: Beginner-Friendly Solar Printing Kit for DIY Nature Art
Rafferty, Sarah Bourne
Hardcover
Once Upon a Cookbook: A Treasury of Recipes Inspired by Timeless Children's Books
Taylor, Bryton
Hardcover
Brain Games - Sticker by Number - Vintage: Animals (28 Images to Sticker)
Brain Games
Publications International Ltd
New Seasons
Paperback
Brain Games - Sticker by Number: Gilded Gardens (24 Images to Sticker): Includes 2 Foil Sticker Sheets to Complete Each Image!
Brain Games
Publications International Ltd
New Seasons
Paperback
Brain Games - Sticker by Number: Be Calm (28 Images to Sticker)
Brain Games
Publications International Ltd
New Seasons
Paperback
The Three Books of Enoch, Plus the Enoch Portions of the Book of Jasher
Ben Elisha, Ishmael
Paperback
After Dinner Amusements: Truth or Dare for Couples: 50 Questions and Challenges
Chronicle Books
Other
Book Club Bar: Literary-Inspired Drink Recipes for Your Next Great Read
Neary, Erin
Esten, Nat
Hardcover
Tesla & The Cabbage Patch Kids: Exploring the lost Empire of Tartaria and the Reset of 1776
Anderson, Guy Peter
Paperback
Rebecca Yarros's Fourth Wing: I Survived Threshing Stickers - Sticker Set of 4
Out of Print
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: Cozy Capybaras: Includes a Foil Sticker Sheet to Complete Each Image!
New Seasons
Brain Games
Publications International Ltd
Paperback
Brain Games - Sticker by Number: Enchanted Wonders (36 Images to Sticker): Includes Foil Stickers!
Brain Games
Publications International Ltd
New Seasons
Paperback
Faith Sprout The 66 Roots Journey: Understand Every Book of the Bible Without Getting Lost
Ross, John
Paperback
Brain Games - Search and Sticker: Animals (for Kids Ages 3-6)
Publications International Ltd
Little Grasshopper Books
Paperback
Brain Games - To Go - 3-In-1: Word Search, Sudoku, Crosswords
Brain Games
Publications International Ltd
Paperback
Brain Games - Sticker by Number Compact Edition: Hello Spring 7x7 Inches Easter Basket Filler, Travel Size Activity Book for Adults & Kids 7+
New Seasons
Brain Games
Publications International Ltd
Paperback