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Series : Recent Advances in Computational Chemistry

Recent Progress in Orbital

Free Density Functional Theory

Recent Progress in Orbital
Author
Wesolowski, Tomasz A. (EDT)/ Wang, Yan Alexander (EDT) 
Publisher
World Scientific 
Publication Date
Mar, 2013 
ISBN
9814436720 or 9789814436724
HARDCOVER 
451 Pages
出版済 弊社に在庫ございます。
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¥ 17,731 (tax included)

Description

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This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.

The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.

Contents

* Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations

From the Hohenberg-Kohn Theory to the Kohn-Sham Equations

Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities

The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizsacker Method

An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters

Electronic Structure Calculations at Macroscopic Scales Using Orbital-Free DFT

Properties of Hot and Dense Matter by Orbital-Free Molecular Dynamics

Shell-Correction and Orbital-Free Density-Functional Methods for Finite Systems

Finite Element Approximations in Orbital-Free Density Functional Theory


* Part 2: The Functional for the Non-Additive Kinetic Energy and Its Applications in Numerical Simulations

Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts

Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory

Orbital-Free Embedding Calculations of Electronic Spectra

On the Principal Difference Between the Exact and Approximate Frozen-Density Embedding Theory


* Part 3: Kinetic Energy Functional and Information Theory

Analytic Approach and Monte Carlo Sampling for Electron Correlations

Kinetic Energy and Fisher Information

Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals


* Part 4: Appendix

Semilocal Approximations for the Kinetic Energy

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