ab Initio

Computational Materials Science: From Ab Initio to Monte Carlo Methods, Second Edition (Repost)

Computational Materials Science: From Ab Initio to Monte Carlo Methods, Second Edition By Kaoru Ohno
English | PDF,EPUB | 2018 | 433 Pages | ISBN : 3662565404 | 16.75 MB

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system.

Ab Initio Methods in Quantum Chemistry, Part 1  eBooks & eLearning

Posted by Sangviniy at March 23, 2017
Ab Initio Methods in Quantum Chemistry, Part 1

Ab Initio Methods in Quantum Chemistry, Part 1 (Advances in Chemical Physics) by K. P. Lawley
English | Mar. 25, 1987 | ISBN: 0471909009 | 566 Pages | DJVU | 3.86 MB

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline.

Highly Accurate Spectroscopic Parameters from Ab Initio Calculations  eBooks & eLearning

Posted by Jeembo at July 14, 2017
Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

Highly Accurate Spectroscopic Parameters from Ab Initio Calculations: The Interstellar Molecules l-C3H+ and C4 by Christopher J. Stein
English | 2016 | ISBN: 3658148292 | 63 Pages | PDF | 1.8 MB

In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations.

Ab initio Calculation Tutorial  eBooks & eLearning

Posted by hill0 at May 18, 2023
Ab initio Calculation Tutorial

Ab initio Calculation Tutorial: For Materials Analysis, Informatics and Design
English | 2023 | ISBN: 981990918X | 468 Pages | PDF EPUB (True) | 22 MB
Polarization Effects in Semiconductors: From Ab Initio Theory to Device Applications (Repost)

Colin Wood, Debdeep Jena, "Polarization Effects in Semiconductors: From Ab Initio Theory to Device Applications"
2007 | pages: 523 | ISBN: 0387368310 | PDF | 34,1 mb
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map by Takuro Tsutsumi
English | PDF EPUB (True) | 2023 | 123 Pages | ISBN : 9819973201 | 24.1 MB

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides  eBooks & eLearning

Posted by DZ123 at July 3, 2020
Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides

Yusuke Nomura, "Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides"
English | 2016 | ISBN: 9811014418 | PDF | pages: 158 | 3.8 mb

Length-Scale Dependent Phonon Interactions (Repost)  eBooks & eLearning

Posted by AvaxGenius at Aug. 2, 2020
Length-Scale Dependent Phonon Interactions (Repost)

Length-Scale Dependent Phonon Interactions by Subhash L. Shindé
English | PDF,EPUB | 2014 | 304 Pages | ISBN : 1461486505 | 14 MB

This book presents a comprehensive description of phonons and their interactions in systems with different dimensions and length scales. Internationally-recognized leaders describe theories and measurements of phonon interactions in relation to the design of materials with exotic properties such as metamaterials, nano-mechanical systems, next-generation electronic, photonic, and acoustic devices, energy harvesting, optical information storage, and applications of phonon lasers in a variety of fields.
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends by Jerzy Leszczynski
English | PDF,EPUB | 2012 | 550 Pages | ISBN : 9400709226 | 24 MB

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics.

Etl Tool Abinitio Developer  eBooks & eLearning

Posted by ELK1nG at Feb. 7, 2023
Etl Tool Abinitio Developer

Etl Tool Abinitio Developer
Published 2/2023
MP4 | Video: h264, 1280x720 | Audio: AAC, 44.1 KHz
Language: English | Size: 8.15 GB | Duration: 18h 27m

ETL Tool Abinitio Developer