Density functional theory and pseudopotentials: A panacea for calculating properties of materials

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Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ``Standard Model`` of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented.

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20 p.

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Cohen, M.L. September 1, 1995.

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  • Cohen, M.L. Univ. of California, Berkeley, CA (United States). Dept. of Physics

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Description

Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ``Standard Model`` of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented.

Physical Description

20 p.

Notes

INIS; OSTI as DE96002277

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  • 6. international conference on the applications of density functional theory in chemistry and physics, Paris (France), 29 Aug - 1 Sep 1995

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  • Other: DE96002277
  • Report No.: LBL--37738
  • Report No.: CONF-9508188--1
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 132749
  • Archival Resource Key: ark:/67531/metadc624927

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 1, 1995

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • Aug. 23, 2016, 2:59 p.m.

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Cohen, M.L. Density functional theory and pseudopotentials: A panacea for calculating properties of materials, article, September 1, 1995; California. (digital.library.unt.edu/ark:/67531/metadc624927/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.