Linear scaling for density functional calculations on large molecules with the DeFT software package

Journal of Theoretical and Computational Chemistry

Volumn 3, Issue 3, 2004, Pages 419-442

  Shaw, Dawn M ^a   St Amant, Alain ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

Density functional theory; Divide and conquer methods; Linear scaling electronic structure methods

Indexed keywords

GLYCINE; POLYPEPTIDE;

ACCURACY; ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CALCULATION; COMPUTER ANALYSIS; COMPUTER PROGRAM; CORRELATION ANALYSIS; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRONICS; INSTRUMENTATION; MOLECULAR SIZE; MOLECULE; QUALITY CONTROL; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; SYSTEM ANALYSIS;

EID: 12144278302     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633604001148     Document Type: Article

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