Login / Signup

Recent developments in the PySCF program package.

Qiming SunXing ZhangSamragni BanerjeePeng BaoMarc BarbryNick S BluntNikolay A BogdanovGeorge H BoothJia ChenZhi-Hao CuiJanus J EriksenYang GaoSheng GuoJan HermannMatthew R HermesKevin J KohPeter KovalSusi LehtolaZhendong LiJunzi LiuNarbe MardirossianJames D McClainMario MottaBastien MussardHung Q PhamArtem PulkinWirawan PurwantoPaul J RobinsonEnrico RoncaElvira R SayfutyarovaMaximilian ScheurerHenry F SchurkusJames E T SmithChong SunShi-Ning SunShiv UpadhyayLucas K WagnerXiao WangAlec F WhiteJames Daniel WhitfieldMark J WilliamsonSebastian WoutersJun YangJason M YuTianyu ZhuTimothy C BerkelbachSandeep SharmaAlexander Yu SokolovGarnet Kin-Lic Chan
Published in: The Journal of chemical physics (2020)
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.
Keyphrases
  • molecular dynamics
  • solid state
  • machine learning
  • monte carlo
  • public health
  • quality improvement
  • climate change
  • healthcare
  • artificial intelligence
  • single molecule
  • social media
  • risk assessment