Crystal structure prediction from first principles: The crystal structures of glycine

Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is poss...

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Detalles Bibliográficos
Publicado: 2015
Materias:
Algorithms
Amino acids
Calculations
Genetic algorithms
Ambient pressures
Crystal structure prediction
Energy evaluation
First principles
First-principles calculation
Local optimizations
Modified genetic algorithms
Crystal structure
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund
http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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