The Projector Augmented Wave Method

2012 ◽  
pp. 391-400
Author(s):  
Lauri Lehtovaara
Keyword(s):  
Wave Method ◽  
Projector Augmented Wave

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

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

scholarly journals First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

Metals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1298
Author(s):  
Alexander V. Bakulin ◽  
Sergey S. Kulkov ◽  
Svetlana E. Kulkova ◽  
Stephen Hocker ◽  
Siegfried Schmauder
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Interfacial Layer ◽  
Wave Method ◽  
Adhesion Properties ◽  
Work Of Separation ◽  
Contact Configuration ◽  
Bonding Mechanisms ◽  
Projector Augmented Wave ◽  
Layer Composition

The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix.

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