03668nam a2200493 a 4500001001400000003000400014008003100018020001800049020001800067039006600085041000800151099001000159100003500169245018500204260005400389300001100443505013100454505009700585505012200682505015800804505011600962505011801078505010901196505011901305505011101424505013301535505015001668505012101818505009801939505013402037505008502171505010902256505007802365505012802443505004502571505008802616505028902704650002102993650003603014700003303050856006703083942000703150999001703157vtls000080301MTX180612             001 0 eng d  a9789814436724  a9789814436731 9a201806121114bstaffc201607151202dstaffy201605041240zadmin0 aeng  aEbook1 aWesolowski, Tomasz A..9118292  aRecent progress in orbital-free density functional theory (Recent advances in computational chemistry, volume 6)/h[electronic resource] /cYan Alexander Tomasz A.;Wang Wesolowski.  bWorld Scientific Publishing Co. Pte. Ltd.,c2013.  a464 p.0 gChapter, Lesson, ParttPart 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations.0 gChapter, Lesson, ParttChapter 1: From the Hohenberg-Kohn Theory to the Kohn-Sham Equations.0 gChapter, Lesson, ParttChapter 2: Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities.0 gChapter, Lesson, ParttChapter 3: The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizsäcker Method.0 gChapter, Lesson, ParttChapter 4: An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters.0 gChapter, Lesson, ParttChapter 5: Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT.0 gChapter, Lesson, ParttChapter 6: Properties of Hot and Dense Matter by Orbital-Free Molecular Dynamics.0 gChapter, Lesson, ParttChapter 7: Shell-Correction and Orbital-Free Density-Functional Methods for Finite Systems.0 gChapter, Lesson, ParttChapter 8: Finite Element Approximations in Orbital-Free Density Functional Theory.0 gChapter, Lesson, ParttPart 2: The Functional for the Non-Additive Kinetic Energy and Its Applications in Numerical Simulations.0 gChapter, Lesson, ParttChapter 9: Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts.0 gChapter, Lesson, ParttChapter 10: Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory.0 gChapter, Lesson, ParttChapter 11: Orbital-Free Embedding Calculations of Electronic Spectra.0 gChapter, Lesson, ParttChapter 12: On the Principal Difference Between the Exact and Approximate Frozen-Density Embedding Theory.0 gChapter, Lesson, ParttPart 3: Kinetic Energy Functional and Information Theory.0 gChapter, Lesson, ParttChapter 13: Analytic Approach and Monte Carlo Sampling for Electron Correlations.0 gChapter, Lesson, ParttChapter 14: Kinetic Energy and Fisher Information.0 gChapter, Lesson, ParttChapter 15: Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals.0 gChapter, Lesson, ParttPart 4: Appendix.0 gChapter, Lesson, ParttChapter 16: Semilocal Approximations for the Kinetic Energy.0 aCover, 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. 0aChemistry919461 0aComputational Chemistry91182931 aWang, Yan Alexander.911829440uhttp://portal.igpublish.com/iglibrary/search/WSPCB0003099.html  c10  c76850d76850