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We contribute to developments of quantum-mechanics-based first-principles methods and packages with the aim of studying large systems and long-time trajectories.

 

1.  ABACUS (Atomic-orbital Based Ab-initio Computation at USTC)

ABACUS is an electronic structure package based on density functional theory. ABACUS features systematically improvable atomic orbitals. I took part in developing the ABACUS package from 2006 to 2012 while I was at USTC. ABACUS can efficiently perform ground-state calculations for large systems containing thousands of atoms. Now our group helps to develop ABACUS in the DP modeling community (https://github.com/deepmodeling/abacus-develop), one can also download the package from http://abacus.ustc.edu.cn/

 

2.  PROFESS 3.0

PROFESS 3.0 was an updated version of PROFESS 2.0 and the update work was mainly accomplished by me back in Prof. Emily Carter's group at Princeton University. PROFESS 3.0 employs orbital-free density functional theory and features molecular dynamics function. However, both kinetic energy density functional and local pseudopotentials need to be carefully verified against Kohn-Sham density functional theory or experimental data. Currently both LDA and PBE exchange-correlation functionals can be used.

 

3.  PROFESS-SBFFT

PROFESS-SBFFT can be considered as a patch of PROFESS 3.0. The PROFESS-SBFFT code features large-scale molecular dynamics and can be efficiently run on several tens of thousands of processors. The core algorithm is the so-called “small-box Fast Fourier transform (FFT)” that avoids the global communications in the traditional FFT and can be parallelized on a large number of processors.


4. DeePMD-kit 

We help to develop the GPU version of DeePMD-kit, which trains neural networks to describe many-body interactions among atoms. http://www.deepmd.org