Azadi, S;
Foulkes, WMC;
(2019)
Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations.
Physical Review B
, 100
(24)
, Article 245142. 10.1103/PhysRevB.100.245142.
Preview |
Text
PhysRevB.100.245142.pdf - Published Version Download (1MB) | Preview |
Abstract
We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground-state total energy, we greatly reduce the sampling errors caused by twist-dependent fluctuations in the particle number. We apply this method to the electron gas and to metallic lithium, aluminum, and solid atomic hydrogen. We show that, even when using a small number of twists, grand-canonical twist averaging of the grand potential produces better estimates of ground-state energies than the widely used canonical twist-averaging approach.
| Type: | Article |
|---|---|
| Title: | Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevB.100.245142 |
| Publisher version: | https://doi.org/10.1103/PhysRevB.100.245142 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10089217 |
Archive Staff Only
 |
View Item |
