Trends in Computational Nanomechanics Transcending Length and Time Scales /

• Corporate Author: SpringerLink (Online service)
• Other Authors: Dumitrica, Traian. (Editor)
• Format: Electronic
• Language: English
• Published: Dordrecht : Springer Netherlands, 2010.
• Series: Challenges and Advances in Computational Chemistry and Physics ; 9
• Subjects: Chemistry.; Computer science.; Nanotechnology.; Theoretical and Computational Chemistry.; Condensed Matter Physics.; Numerical and Computational Physics.; Computational Science and Engineering.
• Online Access: https://ezaccess.library.uitm.edu.my/login?url=http://dx.doi.org/10.1007/978-1-4020-9785-0

Situated at the intersection of Computational Chemistry, Solid State Physics, and Mechanical Engineering, Computational Nanomechanics has emerged as a new interdisciplinary research area that has already played a pivotal role in understanding the complex mechanical response of the nano-scale. Many i...

Table of Contents:

• Introduction
• New Theoretical Concepts: Objective Molecular Dynamics
• Properties of Carbon Nanotubes Derived from Symmetry-Adapted Schemes
• Nanocrystalline Nanowires: Structure, Electrons & Phonons
• Advanced Quantum Chemistry Approaches: Density Functional Theory for Nanosystems
• Quantum Monte Carlo
• Methods for Non-Born-Oppenheimer Processes
• Quantum Mechanics for the Electronic Wavefunctions of Large Molecules & Crystals
• Multiscale Methods & Applications: Large Scale Molecular Dynamics Modeling
• Multiscale Hybrid Simulation Methods for Materials
• Quasicontinuum Method
• Orbital-Free Density-Functional Theory
• Accelerated Molecular Dynamics Methods
• Kinetic Monte Carlo
• Transition Path Theory
• Transition State Computations
• Methodologies for Global Structural Optimization of 1-and 2-D nanostructures
• Predicting New Materials by Electronic Structure Methods
• Multiscale Simulations of Carbon Nanotubes
• Atomistic-Based Continuum Theories for Carbon Nanotubes
• Ab Initio Pressure Methods.