Diagrammatic Monte Carlo for electronic correlation in molecules: high-order many-body perturbation theory with low scaling
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scali...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article (Journal) Chapter/Article |
| Language: | English |
| Published: |
March 25, 2022
|
| In: |
Arxiv
Year: 2022, Pages: 1-10 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: http://arxiv.org/abs/2203.12666
|
| Author Notes: | G. Bighin, Q.P. Ho, M. Lemeshko, T.V. Tscherbul |
| Summary: | We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams. |
|---|---|
| Item Description: | Gesehen am 11.10.2022 Version 1 vom 23. März 2022 |
| Physical Description: | Online Resource |