Ab initio Calculation Tutorial : For Materials Analysis, Informatics and Design / by Ryo Maezono.

Format:

Book

Author/Creator:

Maezono, Ryo, author.

Language:

English

Subjects (All):

Density functionals.

Materials science--Data processing.

Materials science.

Electronic structure.

Quantum chemistry--Computer programs.

Quantum chemistry.

Materials.

Chemistry.

Computer simulation.

Density Functional Theory.

Electronic Structure Calculations.

Computational Materials Science.

Computational Design Of Materials.

Local Subjects:

Density Functional Theory.

Electronic Structure Calculations.

Computational Materials Science.

Computational Design Of Materials.

Physical Description:

1 online resource (285 pages)

Edition:

1st ed. 2023.

Place of Publication:

Singapore : Springer Nature Singapore : Imprint: Springer, 2023.

Summary:

This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.

Contents:

Introduction

Preparing tutorial environments

Sequence of computational procedure

Determining computational conditions

Points to understand in background theories. .

ISBN:

9789819909193

OCLC:

1379265022