Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2023
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866909893487755264 |
|---|---|
| author | Azadi, Sam Drummond, N. D. Vinko, Sam. M. |
| author_facet | Azadi, Sam Drummond, N. D. Vinko, Sam. M. |
| contents | Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies in the density range $0.5 \leq r_\text{s} \leq 20$. Finite-size errors are corrected using canonical-ensemble twist-averaged boundary conditions and extrapolation of the twist-averaged energy per particle calculated at three system sizes (N=113, 259, and 387) to the thermodynamic limit of infinite system size. The DMC energies in the thermodynamic limit are used to parameterize a local spin density approximation correlation function for inhomogeneous electron systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2306_13426 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo Azadi, Sam Drummond, N. D. Vinko, Sam. M. Strongly Correlated Electrons Chemical Physics Plasma Physics Quantum Physics Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies in the density range $0.5 \leq r_\text{s} \leq 20$. Finite-size errors are corrected using canonical-ensemble twist-averaged boundary conditions and extrapolation of the twist-averaged energy per particle calculated at three system sizes (N=113, 259, and 387) to the thermodynamic limit of infinite system size. The DMC energies in the thermodynamic limit are used to parameterize a local spin density approximation correlation function for inhomogeneous electron systems. |
| title | Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo |
| topic | Strongly Correlated Electrons Chemical Physics Plasma Physics Quantum Physics |
| url | https://arxiv.org/abs/2306.13426 |