LEADER 05150oam 2200553 450 001 9910786969003321 005 20190911112728.0 010 $a981-4436-73-9 035 $a(OCoLC)842882091 035 $a(MiFhGG)GVRL8RAK 035 $a(EXLCZ)992670000000361838 100 $a20130123h20132013 uy 0 101 0 $aeng 135 $aurun|---uuuua 181 $ctxt 182 $cc 183 $acr 200 00$aRecent progress in orbital-free density functional theory /$fedited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada 210 $aSingapore ;$aRiver Edge, N.J. $cWorld Scientific Pub.$dc2013 210 1$aNew Jersey :$cWorld Scientific,$d[2013] 210 4$d?2013 215 $a1 online resource (xi, 451 pages) $cillustrations 225 0 $aRecent advances in computational chemistry ;$vvol. 6 300 $aDescription based upon print version of record. 311 $a981-4436-72-0 320 $aIncludes bibliographical references and index. 327 $aContents; Preface; 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 Y. A. Wang & P. Xiang; 1.1. Introduction; 1.2. Routes to the Kohn-Sham equations; 1.3. A paradox and its resolution; 1.3.1. The Wang paradox; 1.3.2. The Wang-Parr resolution; 1.4. Direct inclusion of the constraints; 1.5. Functional derivative of the kinetic-energy density functional; 1.6. Conclusions; Acknowledgement; References 327 $a2. Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities F. A. Bulat & W. Yang2.1. Introduction; 2.2. Theory; 2.2.1. Direct optimization method for the Kohn-Sham kinetic energy functional Ts and the exact exchange-correlation potential vxc; 2.2.2. Exchange vx and correlation vc components of the exchange-correlation potential vxc; 2.3. Regularization of the WY functional; 2.4. Results and discussion; 2.4.1. Exchange-correlation vxc(r) potentials; 2.4.2. Kohn-Sham kinetic energy; 2.4.3. Exchange vx(r) and correlation vc(r) potentials; 2.5. Conclusions 327 $aAcknowledgementsReferences; 3. The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizs ?acker Method G. G. N. Angilella & N. H. March; 3.1. Background and outline; 3.2. Fermions in surface regimes: nuclei and simple liquid metals; 3.2.1. The nucleon surface density; 3.2.2. Brief background on surface energies; 3.2.2.1. Nucleon surface energies; 3.2.2.2. Application to a liquid metal planar surface; 3.3. Variational principle for the TF plus von Weizsacker (TFvW) method; 3.4. Differential virial theorem and the Dirac density matrix 327 $a3.4.1. Relation of the exact DVT to the semiclassical Thomas-Fermi method3.5. Perturbative expansion of Dirac density matrix (r, r') in powers of the given one-body potential V (r); 3.5.1. Stoddart-March series for the kinetic energy density t(r) in three dimensions; 3.6. Complete DFT for harmonically confined Fermions in D dimensions, for an arbitrary number of closed shells; 3.6.1. Current experimental focus on many Fermions that are harmonically confined; 3.6.2. Differential equation for Fermion density 327 $a3.6.3. Kinetic energy density functional t[ ] for arbitrary number of Fermions moving independently in one-dimensional harmonic oscillator potential3.6.4. Summary of complete DFT for many closed shells of Fermions which are (isotropically) harmonically confined in D dimensions; 3.7. The Pauli potential in relation to the functional derivative of the single-particle kinetic energy density; 3.7.1. Relation to the differential virial theorem; 3.7.2. Example of harmonic confinement; 3.8. Non-local potential theory: V (r) V (r, r') 327 $a3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon 330 $aThis is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include or 410 0$aRecent advances in computational chemistry ;$vv. 6. 606 $aDensity functionals 606 $aChemistry$xMathematics 606 $aAtomic orbitals 615 0$aDensity functionals. 615 0$aChemistry$xMathematics. 615 0$aAtomic orbitals. 676 $a541.28 702 $aWesolowski$b Tomasz A. 702 $aWang$b Yan Alexander 801 0$bMiFhGG 801 1$bMiFhGG 906 $aBOOK 912 $a9910786969003321 996 $aRecent progress in orbital-free density functional theory$93815884 997 $aUNINA