Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development.
- Year
- 2026
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- arXiv 2026
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- 103
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- Abstract onlyARXIV-DEFAULT
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- arxiv.org/abs/2603.14155ARXIV-DEFAULT
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103Yang GaoXiao WangHao LiJiachen LiXing ZhangJincheng YuRui LiQiming SunMatthew R HermesXiaojie WuHuanchen ZhaiAbdelrahman M. AhmedJuan José AucarOliver J. BackhouseSamragni BanerjeePeng BaoNikolay A. BogdanovKyle BystromFrédéric ChapotonNing-Yuan ChenIvan Yu. ChernyshovHelen S. CliffordSander Cohen-JanesZhi-Hao CuiYann D. DamourNike DattaniLinus Bjarne DittmerSebastian EhlertJanus Juul EriksenFrancesco A. EvangelistaSimon A. EwingArdavan FarahvashKevin FockeKevin E. GasperichNathan GillispieJonas GreinerMatthew R. HennefarthJan HermannChristopher HillenbrandJoonatan HuhtasaloBasil IbrahimBhavnesh JangidAlireza Nejati JavaremiAndrew J. JenkinsYu JinDaniel S. KingDerk Pieter KooiJo S. KurianHenrik R. LarssonBryan Tak Gwong LauSeunghoon LeeSusi LehtolaChenghan LiShuhang LiAleksandr O. LykhinAnkit MahajanNastasia MaugerPablo del Mazo-SevillanoJonathan MoussaKousuke NakanoVerena A. NeufeldLinqing PengHung Q. PhamPeter PinskiPavel PokhilkoZhichen PuYubing QianStephen Jon QuitonWanja T. SchulzeThais R. ScottAniruddha SealJames D. SernaJames E. T. SmithKori E. SmyserTerrence StahlChong SunKevin J. SungEgor TrushinShiv UpadhyayEthan A. VoThijs VogelsShirong WangTai WangXubo WangYuanheng WangMark WilliamsonJunjie YangHong-Zhou YeChia-Nan YehHaiyang YuVictor Wen-zhe YuChaoqun ZhangDayou ZhangYichi ZhangZijun ZhaoZehao ZhouAndrew J. ZhuTianyu ZhuTimothy C. BerkelbachLaura GagliardiSandeep SharmaAlexander SokolovGarnet Kin-Lic Chan