scholarly journals Space partitioning of exchange-correlation functionals with the projector augmented-wave method

2019 ◽  
Vol 150 (5) ◽  
pp. 054101 ◽  
Author(s):  
H. Levämäki ◽  
M. Kuisma ◽  
K. Kokko
Keyword(s):  
Wave Method ◽  
Space Partitioning ◽  
Exchange Correlation ◽  
Projector Augmented Wave

scholarly journals A Physical Model for Understanding the Activation of MoS2 Basalplane Sulfur Atoms for the Hydrogen Evolution Reaction

2020 ◽  
Author(s):  
Qin Wu ◽  
Mingjie Liu ◽  
Mark S. Hybertsen
Keyword(s):  
Binding Energy ◽  
Plane Wave ◽  
Lattice Parameter ◽  
Van Der Waals Interactions ◽  
Wave Method ◽  
Ab Initio Simulation ◽  
Exchange Correlation ◽  
Metal Doped ◽  
Projector Augmented Wave ◽  
Simulation Package

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.<br>

scholarly journals A Physical Model for Understanding the Activation of MoS2 Basalplane Sulfur Atoms for the Hydrogen Evolution Reaction

2020 ◽  
Author(s):  
Qin Wu ◽  
Mingjie Liu ◽  
Mark S. Hybertsen
Keyword(s):  
Binding Energy ◽  
Plane Wave ◽  
Lattice Parameter ◽  
Van Der Waals Interactions ◽  
Wave Method ◽  
Ab Initio Simulation ◽  
Exchange Correlation ◽  
Metal Doped ◽  
Projector Augmented Wave ◽  
Simulation Package

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.<br>

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
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