scholarly journals Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

2012 ◽  
Vol 136 (14) ◽  
pp. 144103 ◽  
Author(s):  
Ari Ojanperä ◽  
Ville Havu ◽  
Lauri Lehtovaara ◽  
Martti Puska
Keyword(s):  
Molecular Dynamics ◽  
Wave Method ◽  
Projector Augmented Wave

Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles

2010 ◽  
Vol 645-648 ◽  
pp. 483-486
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Atomic Layer ◽  
Wave Method ◽  
Slab Model ◽  
Dry Oxidation ◽  
Dynamical Simulations ◽  
Projector Augmented Wave

We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.

Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles

2008 ◽  
Vol 600-603 ◽  
pp. 591-596 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Misako Iwasawa ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Interface Region ◽  
Wave Method ◽  
Slab Model ◽  
Dangling Bonds ◽  
Dynamical Simulation ◽  
Projector Augmented Wave

We perform a dynamical simulation of the SiO2/4H-SiC C-face interface oxidation process at 2500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. Oxygen molecules are dissociated in the SiO2 layers or by Si atoms at the SiO2 interface. The O atoms of the O2 molecule oxidize the C atoms at the SiC interface and form Si-C-O or CO2-C complexes. COx (x=1 or 2) molecules are desorbed from these complexes by thermal motion. COx molecules diffuse in the SiO2 layers when they do not react with dangling bonds. COx molecule formed during C-face oxidation more easily diffuse than those formed during Si-face oxidation in the interface region.

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

2020 ◽  
Vol 22 (46) ◽  
pp. 27037-27052
Author(s):  
Quan Manh Phung ◽  
Masaya Hagai ◽  
Xiao-Gen Xiong ◽  
Takeshi Yanai
Keyword(s):  
Dft Calculations ◽  
Basis Set ◽  
Basis Sets ◽  
Wave Method ◽  
Gaussian Basis Sets ◽  
New Family ◽  
Consistent Basis ◽  
Projector Augmented Wave

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

2012 ◽  
Vol 112 (11) ◽  
pp. 5733-5779 ◽  
Author(s):  
Christian Bonhomme ◽  
Christel Gervais ◽  
Florence Babonneau ◽  
Cristina Coelho ◽  
Frédérique Pourpoint ◽  
...  
Keyword(s):  
First Principles ◽  
Point Of View ◽  
First Principles Calculation ◽  
Wave Method ◽  
Nmr Parameters ◽  
Projector Augmented Wave

scholarly journals Orbital-free density functional theory implementation with the projector augmented-wave method

2014 ◽  
Vol 141 (23) ◽  
pp. 234102 ◽  
Author(s):  
Jouko Lehtomäki ◽  
Ilja Makkonen ◽  
Miguel A. Caro ◽  
Ari Harju ◽  
Olga Lopez-Acevedo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Wave Method ◽  
Functional Theory ◽  
Orbital Free ◽  
Projector Augmented Wave
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