Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, ...

... VASP Input File : “ INCAR ” System = furan on Pd ( 111 ) relax ... NELMIN = 2 ; NELMDL = 0 # of ELM steps stopping - criterion for ELM real ... VASP Input File: "INCAR"

In this book you will find detail Installation procedure for Windows OS and Ubuntu Linux and initial use of Quantum ESPRESSO.

This book gives students the tools to develop their own codes. Describing advanced algorithms, the book is ideal for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory.

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods.

Table of contents

Materials Thermochemistry, the 6th Edition of Metallurgical Thermochemistry, aims to demonstrate the central role of thermochemistry in the understanding and designing of materials and materials processes.

Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research.

This book provides a practical approach to consolidate one's acquired knowledge or to learn new concepts in solid state physics through solving problems.

This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical ...