Dylan Chen's starred repositories
Multi-FED-FCD
Implementation of FED, FCD and the Multi-FED-FCD Scheme using PySCF
ewald-summation
Efficient and easy to use fortran implementation of the Ewald summation method
charge_transfer_integral
Invoke Multiwfn to compute inter-molecule charge transfer integral using site-energy correction method.
charge_transport_package
The charge transport package assists to perform charge transport simulations in organic solar cells and amorphous donor-acceptor blend materials. The goal here is to compute the mobility of electrons and holes in a multiscale model via kinetic Monte Carlo simulations using bimolecular charge transfer rates based on the Marcus theory using Marcus, Jortner or Weiss-Dorsey rates. Therefore, accurate hopping rates between neighbouring molecules are mandatory, depending on the internal and outer-sphere reorganization energies, site-energy differences, charge transfer integrals, and external driving forces. One can combine intermolecular and intramolecular charge transfer in amorphous materials. The hopping rates are then fed into the kinetic Monte Carlo simulations, which allow to monitor the charge dynamics in the system as well as to get ensemble averages of the occupation probability, charge carrier mobility, electronic fluxes and pathways of minimal local resistance. Hence, the multiscale model links the microscopic structure to macroscopic observables.
CarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductors
CopyTranslator
Foreign language reading and translation assistant based on copy and translate.
LaTeX_OCR_PRO
数学公式识别，增强：中文公式、手写公式
goptimizer
Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.
electronic-wechat
:speech_balloon: A better WeChat on macOS and Linux. Built with Electron by Zhongyi Tong.
AppImageKit
Package desktop applications as AppImages that run on common Linux-based operating systems, such as RHEL, CentOS, openSUSE, SLED, Ubuntu, Fedora, debian and derivatives. Join #AppImage on irc.libera.chat
Wine-QQ-TIM
提供在Linux上运行最新版腾讯QQ与TIM的解决方案 Easiest Way to Run QQ&TIM on Linux
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics