Xinlei Hua

First principles simulations : development of new density functionals and pseudopotentials and formation mechanism of fullerenes (2008)

Hua, Xinlei

NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. This thesis consists of two parts. Part I deals with the development of first...

QM(DFT) and MD studies on formation mechanisms of C60 fullerenes (2000)

Hua, Xinlei, Çağin, Tahir, Che, Jianwei

One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added...

QM(DFT) and MD studies on formation mechanisms of C Fullerenes (2000)

Xinlei Hua, Tahir Ca Gn, Jianwei Che, William A. Goddard

. One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added...

Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues (1997)

Hua, Xinlei, Chen, Xiaojie

The generalized gradient approximation (GGA) for the exchange functional in conjunction with accurate expressions for the correlation functional have led to numerous applications in which...

First principles simulations : development of new density functionals and pseudopotentials and formation mechanism of fullerenes (1996)

Hua, Xinlei

NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. This thesis consists of two parts. Part I deals with the development of first...

Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets (1996)

Chen, Xiaojie, Hua, Xinlei, Hu, Jinsong, Langlois, Jean-Marc

We describe the implementation of a separable pseudopotential into the dual space approach for ab initio density-functional calculations using Gaussian basis functions. We apply this Gaussian dual...

First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory (1995)

Chen, Xiaojie, Mintz, Abner, Hu, Jinsong, Hua, Xinlei, Zinck, Jenna

The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made...