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Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer

Cornell Affiliated Author(s)

Author

J. Li
Y. Yao
A.A. Holmes
M. Otten
Q. Sun
S. Sharma
C.J. Umrigar

Abstract

We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the subspace spanned by these determinants. A semistochastic approach is then used to add a perturbative correction to the variational energy to compute the total energy. The size of the variational space is progressively increased until the total energy converges to within the desired tolerance. We demonstrate the power of the method by computing a near-exact potential energy curve for a very challenging molecule: the chromium dimer. © 2020 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Date Published

Journal

Physical Review Research

Volume

2

Issue

1

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85104224745&doi=10.1103%2fPhysRevResearch.2.012015&partnerID=40&md5=a6f76c8f6f6df969769152681d9b4c9a

DOI

10.1103/PhysRevResearch.2.012015

Group (Lab)

Cyrus Umrigar Group

Funding Source

1445606
1534965
1800584

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