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NWChem: Open Source High-Performance Computational Chemistry

Home Page: http://nwchemgit.github.io

License: Other

Shell 0.36% C++ 0.21% Python 0.37% Perl 0.09% C 1.24% Java 0.22% Fortran 94.06% Assembly 0.01% MATLAB 0.01% Scilab 3.14% OpenEdge ABL 0.01% Awk 0.01% LiveScript 0.01% Forth 0.01% CSS 0.01% Pascal 0.01% TeX 0.13% Pawn 0.01% SourcePawn 0.01% Cuda 0.17%

nwchem-bylaska's Introduction

  • 👋 Hi, I’m @ebylaska.
  • 🧑‍🔬 I work as a physical chemist.
  • 👀 I’m developing
    • 🔬 plane-wave electronic structure methods,
    • ✨periodic and aperiodic plane-wave many-body approaches✨,
    • 🤖 chemical workflow methods,
    • and 📺 visualization tools.
  • 🌱 I’m interested in chemical reaction networks and the development of tools to model and interpret them.
  • ✍️ I'm currently learning how to derive DFPT and CPHF derivatives.
  • 💞️ I’m looking to collaborate on testing the aperiodic and periodic COVOs methods.
  • 📫 How to reach me is at [email protected].

nwchem-bylaska's People

Contributors

alexwoods14 avatar bernhold avatar carlfahl avatar dmejiar avatar dsmithintel avatar ebylaska avatar edoapra avatar ehermes avatar faquino02139 avatar glazermann avatar hjjvandam avatar jautschbach avatar jeffhammond avatar jgarzaolguin avatar karolk66 avatar logsdail avatar mdupuis2 avatar milesdeegan avatar mjacquel avatar mjw99 avatar ngovind avatar nwchemgit avatar robertjharrison avatar sriramkmoorthy avatar straatsma avatar twindus avatar voglab avatar wadejong avatar yurialexeev avatar zyzhang1992 avatar

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