Constrained Search in Imaginary Time
Fuente:
arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866918148496687104 |
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| author | Penz, Markus van Leeuwen, Robert |
| author_facet | Penz, Markus van Leeuwen, Robert |
| contents | We introduce an imaginary-time evolution method to evaluate the pure-state constrained-search functional from density-functional theory formulated on finite lattices. Simultaneously, it yields a potential that produces a prescribed density of an eigenstate. Besides being a computational scheme, this allows one to gain theoretical insights into the density-potential mapping. The method can be generalized to the optimization of the expectation value of a general self-adjoint operator on a finite-dimensional Hilbert space under a finite number of expectation-value constraints for commuting self-adjoint operators. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_05332 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Constrained Search in Imaginary Time Penz, Markus van Leeuwen, Robert Materials Science Optimization and Control Chemical Physics Quantum Physics We introduce an imaginary-time evolution method to evaluate the pure-state constrained-search functional from density-functional theory formulated on finite lattices. Simultaneously, it yields a potential that produces a prescribed density of an eigenstate. Besides being a computational scheme, this allows one to gain theoretical insights into the density-potential mapping. The method can be generalized to the optimization of the expectation value of a general self-adjoint operator on a finite-dimensional Hilbert space under a finite number of expectation-value constraints for commuting self-adjoint operators. |
| title | Constrained Search in Imaginary Time |
| topic | Materials Science Optimization and Control Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2504.05332 |