03696nam a2200505 a 4500 vtls000080301 MTX 180612 001 0 eng d 9789814436724 9789814436731 201806121114 staff 201607151202 staff 201605041240 admin eng Ebook Wesolowski, Tomasz A.. 118292 Recent progress in orbital-free density functional theory (Recent advances in computational chemistry, volume 6)/ [electronic resource] / Yan Alexander Tomasz A.;Wang Wesolowski. World Scientific Publishing Co. Pte. Ltd., 2013. 464 p. 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. Chemistry 19461 Computational Chemistry 118293 Wang, Yan Alexander. 118294 http://portal.igpublish.com/iglibrary/search/WSPCB0003099.html 10 76850 76850