Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5031140
Keywords
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Funding
- US National Science Foundation [CHE 1665333]
- Simons Collaboration on the Many-Electron Problem
- [OAC 1657286]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1657286] Funding Source: National Science Foundation
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We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group method for large active spaces. The stochastic implementation bypasses the computational bottleneck involved in solving the first order equation in the earlier deterministic algorithm. We demonstrate the efficiency and accuracy of the algorithm on the C-2 and Cr-2 molecular benchmark systems. Published by AIP Publishing.
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