The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, Projector-Augmented-Wave (PAW) and Gauge-Including Projector-Augmented-Wave (GIPAW) methods. In Chapter 2, we introduce the crystal structure prediction problem and present evolutionary algorithms as one solution to perform crystal structure search for molecular crystals. Chapter 3 and Chapter 4 are dedicated to the detailed results when using evolutionary algorithm in crystal structure search for the studies of glycine and cholesterol respectively
Molecular crystal structure prediction with evolutionary algorithm / Pham, Cong Huy. - (2015 Oct 30).
Molecular crystal structure prediction with evolutionary algorithm
Pham, Cong Huy
2015-10-30
Abstract
The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, Projector-Augmented-Wave (PAW) and Gauge-Including Projector-Augmented-Wave (GIPAW) methods. In Chapter 2, we introduce the crystal structure prediction problem and present evolutionary algorithms as one solution to perform crystal structure search for molecular crystals. Chapter 3 and Chapter 4 are dedicated to the detailed results when using evolutionary algorithm in crystal structure search for the studies of glycine and cholesterol respectively| File | Dimensione | Formato | |
|---|---|---|---|
|
1963_34881_Thesis.pdf
accesso aperto
Tipologia:
Tesi
Licenza:
Non specificato
Dimensione
5.75 MB
Formato
Adobe PDF
|
5.75 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
