Hessian Engineering for Atomistic Relaxation Optimization ("HERO") 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/python3.10 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/