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

Contributor(s): Material type: TextTextSeries: Recent advances in computational chemistry ; v. 6.Publication details: Hoboken, New Jersey : World Scientific, 2013.Description: 1 online resourceISBN:
  • 9789814436731 (electronic bk.)
  • 9814436739 (electronic bk.)
  • 1299556345 (electronic bk.)
  • 9781299556348 (electronic bk.)
Subject(s): Genre/Form: Additional physical formats: Print version:: RECENT PROGRESS IN ORBITAL-FREE DENSITY FUNCTIONAL THEORY.DDC classification:
  • 541/.28 23
LOC classification:
  • QD462.6.D45 R45 2013eb
Online resources:
Contents:
1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y. A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F. A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G. G. N. Angilella & N. H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado ... [et al.] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B. G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert ... [et al.] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T. A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O. V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L. M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I. P. Hamilton, R. A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T. A. Wesolowski.
Summary: 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 original research.
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Description based on print version record.

Includes bibliographical references and indexes.

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 original research.

1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y. A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F. A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G. G. N. Angilella & N. H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado ... [et al.] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B. G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert ... [et al.] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T. A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O. V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L. M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I. P. Hamilton, R. A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T. A. Wesolowski.

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