Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada

• Record Nr.: UNINA9910786969003321
• Pubbl/distr/stampa: Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013; New Jersey : , : World Scientific, , [2013]; �2013
• ISBN: 981-4436-73-9
• Descrizione fisica: 1 online resource (xi, 451 pages) : illustrations
• Collana: Recent advances in computational chemistry ; ; vol. 6
• Disciplina: 541.28
• Soggetti: Density functionals; Chemistry - Mathematics; Atomic orbitals
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Contents; 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; 2. 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; AcknowledgementsReferences; 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; 3.4.1. 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; 3.6.3. 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'); 3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon
• Sommario/riassunto: This 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

Groundwater Distribution in the Recharge Area of Ljubljanica Springs / / by Matej Blatnik

• Record Nr.: UNINA9910407732903321
• Autore: Blatnik Matej
• Pubbl/distr/stampa: Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
• ISBN: 3-030-48336-3
• Edizione: [1st ed. 2020.]
• Descrizione fisica: 1 online resource (183 pages)
• Collana: Springer Theses, Recognizing Outstanding Ph.D. Research, , 2190-5053
• Disciplina: 551.49
• Soggetti: Earth sciences; Water; Environmental monitoring; Earth Sciences, general; Water, general; Monitoring/Environmental Analysis
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Nota di contenuto: Introduction -- Study Area -- Past Research -- Methods -- Results And Discussion -- Conclusions.
• Sommario/riassunto: This book presents a novel approach to studying the groundwater dynamics of and characterising karst aquifers. The content is based on long-term monitoring of groundwater parameters in the epiphreatic caves of a selected karst aquifer: part of the classical recharge area of Ljubljanica River, Slovenia. The recorded data was analysed on the basis of the recharge to the system, which is controlled by outflow from the Planinsko Polje, and on the basis of the known and inferred geometry of the karst conduit system. The book presents numerically tested conceptual models of the observed conduit system, which offer new insights into its structure and function. In closing, the author stresses the importance of caves as groundwater monitoring sites and provides new tools for interpreting cave water level hydrographs. Although the book focuses on a specific site, the methodology introduced here can be applied to numerous other karst systems, lending it considerable ; practical relevance.