The Middle Science: Traversing Scale in Complex Many-Body Systems

Aurora E. Clark, Henry Adams, Rigoberto Hernandez, Anna I. Krylov, Anders M.N. Niklasson, Sapna Sarupria, Yusu Wang, Stefan M. Wild, Qian Yang

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

A roadmap is developed that integrates simulation methodology and data science methods to target new theories that traverse the multiple length- and time-scale features of many-body phenomena.

Original languageEnglish (US)
JournalACS Central Science
DOIs
StatePublished - Jul 25 2021

Bibliographical note

Funding Information:
A.E.C acknowledges support from the Department of Energy, Basic Energy Sciences (DOE BES) Grant numbers DE-SC00001815 and FWP 30388 and the National Science Foundation (NSF) Grant No. OAC-1934725. H.A. acknowledges support from the National Science Foundation (NSF) Grant No. OAC-1934725. R.H. acknowledges support from the National Science Foundation under Grant No. CHE-2001611, the NSF Center for Sustainable Nanotechnology. A.I.K. acknowledges support from the U.S. Department of Energy, Office of Science (Grant No. DE-SC0019432, “Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties”) and from the National Science Foundation (Grant No. ACI-1547580 for MolSSI institute). A.M.N.N. acknowledges support from the U.S. Department of Energy, Office of Science of Basic Energy Sciences (LANLE8AN) and by the U.S. Department of Energy through the Los Alamos National Laboratory. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy Contract No. 892333218NCA000001. S.S. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0015448. Y.W. acknowledges support from the National Science Foundation (Grant No. OAC-2039794). S.M.W. acknowledges support from the U.S. Department of Energy, Office of Science, Offices of Advanced Scientific Computing Research and Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Contract Number DE-AC02-06CH11357. Q.Y. acknowledges support from the National Science Foundation (NSF) Grant No. DMR-2102406.

Funding Information:
This article evolved from presentations and discussions at the workshop “At the Tipping Point: A Future of Fused Chemical and Data Science” held virtually September 21–23, 2020. The workshop was sponsored by the Council on Chemical Sciences, Geosciences and Biosciences of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. We thank the members of the council for their encouragement and assistance in developing this workshop.

Publisher Copyright:
© 2021 American Chemical Society. All rights reserved.

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