Recent progress in orbital-free density functional theory (Recent advances in computational chemistry, volume 6)/ [electronic resource] / Yan Alexander Tomasz A.;Wang Wesolowski.
Call Number: Ebook Material type:
TextLanguage: English Publication details: World Scientific Publishing Co. Pte. Ltd., 2013.Description: 464 pISBN: - 9789814436724
- 9789814436731
Chapter, Lesson, Part Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations.
Chapter, Lesson, Part Chapter 1: From the Hohenberg-Kohn Theory to the Kohn-Sham Equations.
Chapter, Lesson, Part Chapter 2: Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities.
Chapter, Lesson, Part Chapter 3: The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizsäcker Method.
Chapter, Lesson, Part Chapter 4: An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters.
Chapter, Lesson, Part Chapter 5: Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT.
Chapter, Lesson, Part Chapter 6: Properties of Hot and Dense Matter by Orbital-Free Molecular Dynamics.
Chapter, Lesson, Part Chapter 7: Shell-Correction and Orbital-Free Density-Functional Methods for Finite Systems.
Chapter, Lesson, Part Chapter 8: Finite Element Approximations in Orbital-Free Density Functional Theory.
Chapter, Lesson, Part Part 2: The Functional for the Non-Additive Kinetic Energy and Its Applications in Numerical Simulations.
Chapter, Lesson, Part Chapter 9: Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts.
Chapter, Lesson, Part Chapter 10: Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory.
Chapter, Lesson, Part Chapter 11: Orbital-Free Embedding Calculations of Electronic Spectra.
Chapter, Lesson, Part Chapter 12: On the Principal Difference Between the Exact and Approximate Frozen-Density Embedding Theory.
Chapter, Lesson, Part Part 3: Kinetic Energy Functional and Information Theory.
Chapter, Lesson, Part Chapter 13: Analytic Approach and Monte Carlo Sampling for Electron Correlations.
Chapter, Lesson, Part Chapter 14: Kinetic Energy and Fisher Information.
Chapter, Lesson, Part Chapter 15: Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals.
Chapter, Lesson, Part Part 4: Appendix.
Chapter, Lesson, Part Chapter 16: Semilocal Approximations for the Kinetic Energy.
Cover, Title,Recent progress in orbital-free density functional theory (Recent advances in computational chemistry, volume 6)--Preface, Introduction, TOC,Preface--Preface, Introduction, TOC,Contents--References, Appendix, Index,Author Index--References, Appendix, Index,Subject Index.
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