پیشرفت‌های اخیر در نظریه تابعی چگالی بدون اوربیتال ۲۰۱۳
Recent Progress In Orbital-free Density Functional Theory 2013

1. Cover

2. Title Page

3. Front Page

4. Title Page1

5. Copyright Page

6. Preface

7. Table of Contents

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

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

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

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

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

5.   Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT

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

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

8.   Finite Element Approximations in Orbital-Free Density Functional Theory

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

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

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

11.  Orbital-Free Embedding Calculations of Electronic Spectra

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

22. Part 3: Kinetic Energy Functional and Information Theory

13.  Analytic Approach and Monte Carlo Sampling for Electron Correlations

14.  Kinetic Energy and Fisher Information

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

26. Part 4: Appendix

16.  Semilocal Approximations for the Kinetic Energy

28. Author Index

29. Subject Index