Mohan Chen

icon indicating a website link http://www2.coe.pku.edu.cn/subpaget.asp?id=660 icon indicating an email [email protected]

icon company Peking University icon location Beijing icon location I am a tenured associate professor at Peking University, Beijing, P. R. China

Results 110 comments of Mohan Chen

A vote for new project：LibRPA

+1

Refactor: refactor `psi::memory` namespace and add `module_device` in `module_base`

![device](https://github.com/deepmodeling/abacus-develop/assets/14967846/c6511368-2322-40eb-9374-41741cc9d47a)

Feature: set OpenMP thread num to a proper default value

Any updates?

Wrong output Matrices in tddft calculation

Thanks for your report! We will fix it soon.

Error: "nbands < ncpus"

Thanks, it is caused by the fact that the basis number is too small to run on so many cores. We may able to fix it after we reform the...

DCU error: psi::memory::cast_memory<double, double>(std::complex<double>*, std::complex<double> const*, int)

For every issue, try to add your comments and suggestions. @pxlxingliang

Feature: Add PEXSI Support for Gamma Only LCAO Calculation

We need tests and examples, and documents for users.

Feature: Add PEXSI Support for Gamma Only LCAO Calculation

We will soon accept this PR, and continue updating PEXSI-related codes.

Abacus Computational Efficiency Issues in Molecular Dynamics

Thanks for the advice, we also want to improve the efficiency of AIMD.

Feature: unify the implementation of charge mixing in SCF and mixing used in EXX

That's a great idea! We will try to implement the new function.