Density-functional calculations for large systems: Can GGA functionals Be competitive with hybrid functionals?

Interdisciplinary Sciences – Computational Life Sciences

Volumn 2, Issue 2, 2010, Pages 163-168

  Tognetti, Vincent ^a   Adamo, Carlo ^a   Cortona, Pietro ^b  

^a PSL RESEARCH UNIVERSITY   (France)

^b LABORATOIRE STRUCTURES   (France)

Author keywords

activation energies for chemical reaction; atomization energies; correlation functionals; density functional theory; GGA functionals; hybrid functionals; hydrogen bond

Indexed keywords

ALGORITHM; ARTICLE; BIOLOGY; BIOPHYSICS; COMPUTER PROGRAM; COMPUTER SIMULATION; HEAT; HYDROGEN BOND; METHODOLOGY; QUANTUM THEORY; REPRODUCIBILITY; STATISTICAL MODEL; THEORETICAL MODEL;

ALGORITHMS; BIOPHYSICS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; HOT TEMPERATURE; HYDROGEN BONDING; MODELS, STATISTICAL; MODELS, THEORETICAL; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; SOFTWARE;

EID: 77956803054     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-010-0073-2     Document Type: Article

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