Skip to main content
Journal cover image

Coordinate Descent Full Configuration Interaction.

Publication ,  Journal Article
Wang, Z; Li, Y; Lu, J
Published in: Journal of chemical theory and computation
June 2019

We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. CDFCI solves an unconstrained nonconvex optimization problem, which is a reformulation of the full configuration interaction eigenvalue problem, via an adaptive coordinate descent method with a deterministic compression strategy. CDFCI captures and updates appreciative determinants with different frequencies proportional to their importance. We show that CDFCI produces accurate variational energy for both static and dynamic correlation by benchmarking the binding curve of nitrogen dimer in the cc-pVDZ basis with 10-3 mHa accuracy. We also demonstrate the efficiency and accuracy of CDFCI for strongly correlated chromium dimer in the Ahlrichs VDZ basis and produce state-of-the-art variational energy.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

June 2019

Volume

15

Issue

6

Start / End Page

3558 / 3569

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Wang, Z., Li, Y., & Lu, J. (2019). Coordinate Descent Full Configuration Interaction. Journal of Chemical Theory and Computation, 15(6), 3558–3569. https://doi.org/10.1021/acs.jctc.9b00138
Wang, Zhe, Yingzhou Li, and Jianfeng Lu. “Coordinate Descent Full Configuration Interaction.Journal of Chemical Theory and Computation 15, no. 6 (June 2019): 3558–69. https://doi.org/10.1021/acs.jctc.9b00138.
Wang Z, Li Y, Lu J. Coordinate Descent Full Configuration Interaction. Journal of chemical theory and computation. 2019 Jun;15(6):3558–69.
Wang, Zhe, et al. “Coordinate Descent Full Configuration Interaction.Journal of Chemical Theory and Computation, vol. 15, no. 6, June 2019, pp. 3558–69. Epmc, doi:10.1021/acs.jctc.9b00138.
Wang Z, Li Y, Lu J. Coordinate Descent Full Configuration Interaction. Journal of chemical theory and computation. 2019 Jun;15(6):3558–3569.
Journal cover image

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

June 2019

Volume

15

Issue

6

Start / End Page

3558 / 3569

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry