electronic structurebasis setThe efficiency of the Vanderbilt type pseudopotential is used to study the geometry and total energy for water and ethylene as a function of cut-off energy and box size. Geometrical
The efficiency of the Vanderbilt type pseudopotential is used to study the geometry and total energy for water and ethylene as a function of cut-off energy and box size. Geometrical parameters go through an extreme as a function of the energy cut-off before converging. This seems a more ...
Defect free as well as defective silica have been studied by an ab initio method using ultra-soft pseudopotentials implanted in the Vienna Ab-Initio Simulation Package (VASP). In this way, a good agreement with experiment has been found for the cohesive energy (better than 1 eV) and the ...
Jian YinInternational Conference on Chemical, Material and Metallurgical EngineeringThe Lattice Stability of Ti, Zr and Hf in an Ultra-Soft Pseudopotential Method of the First-Principles[J] . Tao Hui Jin,Yin Jian.Advanced Materials Research . 2012 (399)...
Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft PseudopotentialFor electronic-structure calculation of large-scale systems, we are developing a new formalism within the Kohn-Sham equation and periodic boundary. The formulation is based on (1)...
Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft PseudopotentialPULLING STRENGTHHANDLE DESIGNHANDLE PLACEMENTISOMETRICSFor electronic-structure calculation of large-scale systems, we are developing a new formalism within the Kohn-Sham equation and ...
Ultra-soft pseudopotential (US-PP) calculations with a powerful package called VASP (Vienna ab initio simulation package) are used. The total density of state and the energy gap of Si 0.5Ge 0.5 alloy of zinc-blende structure are calculated using the band structure scheme. The energy gap is ...
space groups/ ultrasoft pseudopotential investigationfundamental physical propertiesThe structural, electronic and optical properties of CaXO3 distorted perovskites compounds have been investigated by employing the Vanderbilt Ultra Soft Pseudo Potential (US-PP) using the plane wave method (PW) within density ...