Extraction of a One-Particle Reduced Density Matrix from a Quantum Monte Carlo Electronic Density: A New Tool for Studying Nondynamic Correlation
In this work, we present a method to build a first order reduced density matrix (1-RDM) of a molecule from variational Quantum Monte Carlo (VMC) computations by means of a given correlated mapping wave function. Such a wave function is modeled on a Generalized Valence Bond plus Complete Active Space...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-12-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-3197/9/12/135 |