Orbital-Free Quasi-Density Functional Theory
Fuente:
arXiv
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866910298965803008 |
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| author | Benavides-Riveros, Carlos L. |
| author_facet | Benavides-Riveros, Carlos L. |
| contents | Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the key variable is a quasi-density, this theory is particularly well suited to circumvent the problem of finding the Pauli potential or approximating the kinetic energy in orbital-free density functional theory. As proof of principle, we find that the universal functional for the building block of optical lattices results from a translation, a contraction, and a rotation of the corresponding functional of the 1-body reduced density matrix, indicating a strong connection between these functional theories. Furthermore, we relate the concepts of Wigner negativity and $v$-representability, and find a manifold of ground states with negative Wigner functions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2304_09056 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Orbital-Free Quasi-Density Functional Theory Benavides-Riveros, Carlos L. Strongly Correlated Electrons Quantum Physics Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the key variable is a quasi-density, this theory is particularly well suited to circumvent the problem of finding the Pauli potential or approximating the kinetic energy in orbital-free density functional theory. As proof of principle, we find that the universal functional for the building block of optical lattices results from a translation, a contraction, and a rotation of the corresponding functional of the 1-body reduced density matrix, indicating a strong connection between these functional theories. Furthermore, we relate the concepts of Wigner negativity and $v$-representability, and find a manifold of ground states with negative Wigner functions. |
| title | Orbital-Free Quasi-Density Functional Theory |
| topic | Strongly Correlated Electrons Quantum Physics |
| url | https://arxiv.org/abs/2304.09056 |