Density Functional Theory of Electronic Structure
{'Code': '03070005', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'DMR', 'LongName': 'Division Of Materials Research'}}
{'SignBlockName': 'G. Bruce Taggart', 'PO_EMAI': None, 'PO_PHON': None}
What atoms, molecules and solids can exist, and with what                       properties?  Answers are found from selfconsistent electronic-                  structure calculations within the Hohenberg-Kohn-Sham density                   functional theory, which treats the Pauli and Coulomb                           correlations between electrons in a perspicuous and tractable but               approximate way.  The primary goal of the proposed research is to               develop and test a semi-local generalization  of the popular                    local approximation for the exchange-correlation energy as a                    functional of the electron density n(r).  Regarded either as a                  generalization of the gradient expansion or as a "linear density                approximation," the new functional should offer significantly                   increased chemical accuracy over the local density approximation,               at the price of a slight increase in computational effort.  The                 spin-density version will also be sought and tested.                                                                                                            Secondary goals include (a) a better understanding of fully                     nonlocal and semi-local approximations, (b) an improved semi-                   local density functional for the kinetic energy, which could be                 useful in exploratory calculations or in early iterations of the                selfconsistency loop, and (c) applied calculations for metal                    surfaces and charged metallic particles.
{'FirstName': 'John', 'LastName': 'Perdew', 'PI_MID_INIT': 'P', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'John P Perdew', 'EmailAddress': 'perdew@tulane.edu', 'NSF_ID': '000235410', 'StartDate': '01/15/1989', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Tulane University', 'CityName': 'NEW ORLEANS', 'ZipCode': '701185665', 'PhoneNumber': '5048654000', 'StreetAddress': '6823 SAINT CHARLES AVE', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Louisiana', 'StateCode': 'LA', 'CONGRESSDISTRICT': '01', 'CONGRESS_DISTRICT_ORG': 'LA01', 'ORG_UEI_NUM': 'XNY5ULPU8EN6', 'ORG_LGL_BUS_NAME': 'ADMINISTRATORS OF THE TULANE EDUCATIONAL FUND, THE', 'ORG_PRNT_UEI_NUM': 'XNY5ULPU8EN6'}
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[{'Code': '1765', 'Text': 'CONDENSED MATTER & MAT THEORY'}, {'Code': '9120', 'Text': 'CROSS-DIRECTORATE PROGRAMS'}]
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8817866.xml'}