S
Sheng Guo
Researcher at California Institute of Technology
Publications - 24
Citations - 2935
Sheng Guo is an academic researcher from California Institute of Technology. The author has contributed to research in topics: Density matrix renormalization group & Matrix product state. The author has an hindex of 22, co-authored 24 publications receiving 1975 citations. Previous affiliations of Sheng Guo include Princeton University & Google.
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Journal ArticleDOI
PySCF: the Python-based simulations of chemistry framework
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,Nick S. Blunt,George H. Booth,Sheng Guo,Sheng Guo,Zhendong Li,Junzi Liu,James McClain,James McClain,Elvira R. Sayfutyarova,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin-Lic Chan +15 more
TL;DR: The capabilities and design philosophy of the current version of the PySCF package are document, which is as efficient as the best existing C or Fortran‐based quantum chemistry programs.
Journal ArticleDOI
Recent developments in the PySCF program package
Qiming Sun,Xing Zhang,Samragni Banerjee,Peng Bao,Marc Barbry,Nick S. Blunt,Nikolay A. Bogdanov,George H. Booth,Jia Chen,Zhi-Hao Cui,Janus J. Eriksen,Yang Gao,Sheng Guo,Jan Hermann,Matthew R. Hermes,Kevin Koh,Peter Koval,Susi Lehtola,Zhendong Li,Junzi Liu,Narbe Mardirossian,James McClain,Mario Motta,Bastien Mussard,Hung Q. Pham,Artem Pulkin,Wirawan Purwanto,Paul J. Robinson,Enrico Ronca,Elvira R. Sayfutyarova,Maximilian Scheurer,Henry F. Schurkus,James E. T. Smith,Chong Sun,Shi Ning Sun,Shiv Upadhyay,Lucas K. Wagner,Xiao Wang,Alec F. White,James D. Whitfield,Mark J. Williamson,Sebastian Wouters,Jun Yang,Jason M. Yu,Tianyu Zhu,Timothy C. Berkelbach,Sandeep Sharma,Alexander Yu. Sokolov,Garnet Kin-Lic Chan +48 more
TL;DR: PySCF as mentioned in this paper 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.
Journal ArticleDOI
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta,David M. Ceperley,Garnet Kin-Lic Chan,John A. Gomez,Emanuel Gull,Sheng Guo,Carlos A. Jiménez-Hoyos,Tran Nguyen Lan,Tran Nguyen Lan,Jia Li,Fengjie Ma,Andrew J. Millis,Nikolay Prokof'ev,Nikolay Prokof'ev,Ushnish Ray,Gustavo E. Scuseria,Sandro Sorella,E. M. Stoudenmire,Qiming Sun,Igor S. Tupitsyn,Igor S. Tupitsyn,Steven R. White,Dominika Zgid,Shiwei Zhang +23 more
TL;DR: In this article, a variety of modern many-body methods are employed, with exhaustive cross-checks and validation, to reach the continuous space limit and the thermodynamic limit of an infinite chain of hydrogen atoms.
Journal ArticleDOI
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).
TL;DR: A combination of the DMRG and strongly contracted NEVPT 2 (DMRG-SC-NEVPT2) is presented that uses an efficient algorithm to compute high-order reduced-density matrices from D MRG wave functions.
Journal ArticleDOI
Coordination-induced weakening of ammonia, water, and hydrazine X–H bonds in a molybdenum complex
TL;DR: The synthesis of a molybdenum ammonia complex supported by terpyridine and phosphine ligands is reported that lowers the nitrogen-hydrogen bond dissociation free energy, enabling spontaneous dihydrogen evolution upon gentle heating, as well as the hydrogenation of styrene.