Optimization of semiempirical quantum chemistry methods via multiobjective genetic algorithms: Accurate photodynamics for larger molecules and longer time scales

Materials and Manufacturing Processes

Volumn 22, Issue 5, 2007, Pages 553-561

  Sastry, Kumara ^a   Johnson, D D ^a,b   Thompson, Alexis L ^a   Goldberg, David E ^a   Martinez, Todd J ^a   Leiding, Jeff ^a   Owens, Jane ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b University of Illinois at Urbana Champaign   (United States)

Author keywords

Ab initio methods; AM1; Chemical reaction; Convergence time; Multiobjective genetic algorithms; Multiscale modeling; Niching; Non domination; NSGA II; Photochemistry; Photodynamics; PM3; Population sizing; Potential energy surface; Semiempirical methods

Indexed keywords

EXCITED STATES; GENETIC ALGORITHMS; MULTIOBJECTIVE OPTIMIZATION; PARAMETER ESTIMATION;

PHOTODYNAMICS; REOPTIMIZATION; REPARAMETERIZATION;

QUANTUM CHEMISTRY;

EID: 34249844918     PISSN: 10426914     EISSN: 15322475     Source Type: Journal    
DOI: 10.1080/10426910701319506     Document Type: Article

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