HERO
is a toolkit to accelerate DFT structural optimization by tuning the Hessian information in the Broyden–Fletcher–Goldfarb–Shanno (BFGS) method.
This toolkit can accelerate DFT-based structural optimization by reducing the number of force calls, and meanwhile, it maintains a DFT-level accuracy.
This is a Beta Version developed mainly based on Atomistic Simulation Library (ASE).
Vienna Ab initio Simulation Package (VASP) is the recommended calculator for this toolkit.
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Developed by:
Hao Li Lab at the Advanced Institute for Materials Reserarch (WPI-AIMR), Tohoku University, Japan
Dr. Di Zhang at the Advanced Institute for Materials Reserarch (WPI-AIMR), Tohoku University, Japan
Yang Lab at North China Electric Power University (NCEPU), China
Main Contributors:
Mr. Mingzhe Li, NCEPU (3rd undergraduate student; jointly supervised by Profs. Hao Li and Weijie Yang)
Prof. Hao Zheng, WPI-AIMR
Prof. Weijie Yang, NCEPU
Prof. Hao Li, WPI-AIMR
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With stable performance:
python 3.7.7
vasp 5.4.4
Requirements:
atomistic simulation environment (ase)==3.22.1
cycler==0.11.0
kiwisolver==1.3.1
matplotlib==3.3.4
numpy==1.19.5
pandas==1.1.5
Pillow==8.4.0
pyparsing==3.0.9
python-dateutil==2.8.2
scipy==1.5.4
six==1.16.0
tornado==6.1
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Three Key Parameters
(1) value (range: ≥0):. Defines the force certeria (unit: eV/Å) that initializes the "Hessian engineering".
(2) percent (range: 0-1):
Defines the percentage of atoms to be tuned in the Hessian matrix in the "Hessian engineering".
(3) value (range: ≥0):
"Hessian engineering" step: defines the the values set to the Hessian matrix for the selected atoms.
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Important notes:
Before you use it for publication, please ask for the permission from Prof. Hao Li (Email: li.hao.b8@tohoku.ac.jp) or Prof. Weijie Yang (Email: yangwj@ncepu.edu.cn)
The Website of the Hao Li Group (Digital Catalysis Lab, DigCat):
https://www.li-lab-cat-design.com/
The Website of the Yang Group (NCEPU):
http://www.eesgroup-ncepu.cn/
