Capturing spin fluctuations in CaCuO$_2$: $\textit{Ab initio}$ QMC calculations with multi-determinant wave functions
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909308493496320 |
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| author | Chow, Chun Yu Wheeler, William A. Wagner, Lucas K. |
| author_facet | Chow, Chun Yu Wheeler, William A. Wagner, Lucas K. |
| contents | We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions, inhomogeneous Jastrow factors, and orbital optimization. Our results demonstrate not only an improvement in the variational bound of the ground state energy -- 2.3 eV per formula unit lower than previous state of the art techniques -- but also confirm the presence of spin fluctuations in multi-determinant wave functions in a strongly correlated cuprate system, which is integral to understanding high-$T_c$ superconductivity. This is the first demonstration of capturing spin fluctuations in QMC wave functions on a cuprate, establishing the groundwork for new studies on doped cuprates in the superconducting state, where spin fluctuations require more accurate characterization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_00225 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Capturing spin fluctuations in CaCuO$_2$: $\textit{Ab initio}$ QMC calculations with multi-determinant wave functions Chow, Chun Yu Wheeler, William A. Wagner, Lucas K. Strongly Correlated Electrons We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions, inhomogeneous Jastrow factors, and orbital optimization. Our results demonstrate not only an improvement in the variational bound of the ground state energy -- 2.3 eV per formula unit lower than previous state of the art techniques -- but also confirm the presence of spin fluctuations in multi-determinant wave functions in a strongly correlated cuprate system, which is integral to understanding high-$T_c$ superconductivity. This is the first demonstration of capturing spin fluctuations in QMC wave functions on a cuprate, establishing the groundwork for new studies on doped cuprates in the superconducting state, where spin fluctuations require more accurate characterization. |
| title | Capturing spin fluctuations in CaCuO$_2$: $\textit{Ab initio}$ QMC calculations with multi-determinant wave functions |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2409.00225 |