An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces

Abstract

We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group (p-DMRG) 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.

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• Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
• Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
• Low communication high performance ab initio density matrix renormalization group algorithms
• The Shape of Full Configuration Interaction to Come
• Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
• Transcorrelated Density Matrix Renormalization Group
• Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo
• Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction
• Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
• A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo
• Stochastic many-body perturbation theory for electron correlation energies