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  • Letter
  • Open Access

Extracting many-body quantum resources within one-body reduced density matrix functional theory

Carlos L. Benavides-Riveros1,2,*, Tomasz Wasak3,†, and Alessio Recati1

  • 1Pitaevskii BEC Center, CNR-INO and Dipartimento di Fisica, Università di Trento, I-38123 Trento, Italy
  • 2Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, 01187, Dresden, Germany
  • 3Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziądzka 5, 87-100 Toruń, Poland

  • *cl.benavidesriveros@unitn.it
  • †twasak@umk.pl

Phys. Rev. Research 6, L012052 – Published 7 March, 2024

DOI: https://doi.org/10.1103/PhysRevResearch.6.L012052

Abstract

Quantum Fisher information (QFI) is a central concept in quantum sciences used to quantify the ultimate precision limit of parameter estimation, detect quantum phase transitions, witness genuine multipartite entanglement, or probe nonlocality. Despite this widespread range of applications, computing the QFI value of quantum many-body systems is, in general, a very demanding task. Here we combine ideas from functional theories and quantum information to develop a functional framework for the QFI of fermionic and bosonic ground states. By relying upon the constrained-search approach, we demonstrate that the QFI matrix terms can universally be determined by the one-body reduced density matrix (1-RDM), thus avoiding the use of exponentially large wave functions. Furthermore, we show that QFI functionals can be determined from the universal 1-RDM functional by calculating its derivatives with respect to the coupling strengths, thus becoming the generating functional of the QFI. We showcase our approach with the Bose-Hubbard model and present exact analytical and numerical QFI functionals. Our results provide the first connection between the one-body reduced density matrix functional theory and the quantum Fisher information.

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References (95)

  1. R. Islam, R. Ma, P. M. Preiss, M. Eric Tai, A. Lukin, M. Rispoli, and M. Greiner, Measuring entanglement entropy in a quantum many-body system, Nature (London) 528, 77 (2015).
  2. A. Bergschneider, V. Klinkhamer, J. Becher, R. Klemt, L. Palm, G. Zürn, S. Jochim, and P. Preiss, Experimental characterization of two-particle entanglement through position and momentum correlations, Nat. Phys. 15, 640 (2019).
  3. Z. Huang and S. Kais, Entanglement as measure of electron–electron correlation in quantum chemistry calculations, Chem. Phys. Lett. 413, 1 (2005).
  4. C. L. Benavides-Riveros, N. N. Lathiotakis, and M. A. L. Marques, Towards a formal definition of static and dynamic electronic correlations, Phys. Chem. Chem. Phys. 19, 12655 (2017).
  5. P. Calabrese and J. Cardy, Entanglement entropy and conformal field theory, J. Phys. A: Math. Theor. 42, 504005 (2009).
  6. T. Nishioka, S. Ryu, and T. Takayanagi, Holographic entanglement entropy: An overview, J. Phys. A: Math. Theor. 42, 504008 (2009).
  7. M. Paris, Quantum estimation for quantum technology, Int. J. Quantum. Inform. 07, 125 (2009).
  8. S. Amari, Exponential families and mixture families of probability distributions, in Information Geometry and Its Applications (Springer, Tokyo, 2016), pp. 31–49.
  9. A. Rath, C. Branciard, A. Minguzzi, and B. Vermersch, Quantum Fisher information from randomized measurements, Phys. Rev. Lett. 127, 260501 (2021).
  10. L. Pezzé and A. Smerzi, Entanglement, nonlinear dynamics, and the Heisenberg limit, Phys. Rev. Lett. 102, 100401 (2009).
  11. G. Tóth, Multipartite entanglement and high-precision metrology, Phys. Rev. A 85, 022322 (2012).
  12. T. Wang, L. Wu, W. Yang, G. Jin, N. Lambert, and F. Nori, Quantum Fisher information as a signature of the superradiant quantum phase transition, New J. Phys. 16, 063039 (2014).
  13. R. Costa de Almeida and P. Hauke, From entanglement certification with quench dynamics to multipartite entanglement of interacting fermions, Phys. Rev. Res. 3, L032051 (2021).
  14. U. Marzolino and T. Prosen, Fisher information approach to nonequilibrium phase transitions in a quantum XXZ spin chain with boundary noise, Phys. Rev. B 96, 104402 (2017).
  15. P. Hauke, M. Heyl, L. Tagliacozzo, and P. Zoller, Measuring multipartite entanglement through dynamic susceptibilities, Nat. Phys. 12, 778 (2016).
  16. A. J. Daley, H. Pichler, J. Schachenmayer, and P. Zoller, Measuring entanglement growth in quench dynamics of bosons in an optical lattice, Phys. Rev. Lett. 109, 020505 (2012).
  17. A. Niezgoda and J. Chwedeńczuk, Many-body nonlocality as a resource for quantum-enhanced metrology, Phys. Rev. Lett. 126, 210506 (2021).
  18. M. Gärttner, P. Hauke, and A. M. Rey, Relating out-of-time-order correlations to entanglement via multiple-quantum coherences, Phys. Rev. Lett. 120, 040402 (2018).
  19. J. Lambert and E. S. Sørensen, From classical to quantum information geometry: A guide for physicists, New J. Phys. 25, 081201 (2023).
  20. G. Tóth and I. Apellaniz, Quantum metrology from a quantum information science perspective, J. Phys. A: Math. Theor. 47, 424006 (2014).
  21. J. Liu, H. Yuan, X.-M. Lu, and X. Wang, Quantum Fisher information matrix and multiparameter estimation, J. Phys. A: Math. Theor. 53, 023001 (2020).
  22. L. J. Fiderer, J. M. E. Fraïsse, and D. Braun, Maximal quantum Fisher information for mixed states, Phys. Rev. Lett. 123, 250502 (2019).
  23. E. Romera and J. S. Dehesa, The Fisher-Shannon information plane, an electron correlation tool, J. Chem. Phys. 120, 8906 (2004).
  24. L. Pezzè, A. Smerzi, M. K. Oberthaler, R. Schmied, and P. Treutlein, Quantum metrology with nonclassical states of atomic ensembles, Rev. Mod. Phys. 90, 035005 (2018).
  25. J. L. Beckey, M. Cerezo, A. Sone, and P. J. Coles, Variational quantum algorithm for estimating the quantum Fisher information, Phys. Rev. Res. 4, 013083 (2022).
  26. H. Strobel, W. Muessel, D. Linnemann, T. Zibold, D. B. Hume, L. Pezzè, A. Smerzi, and M. Oberthaler, Fisher information and entanglement of non-Gaussian spin states, Science 345, 424 (2014).
  27. B. Lücke, M. Scherer, J. Kruse, L. Pezzé, F. Deuretzbacher, P. Hyllus, O. Topic, J. Peise, W. Ertmer, J. Arlt, L. Santos, A. Smerzi, and C. Klempt, Twin matter waves for interferometry beyond the classical limit, Science 334, 773 (2011).
  28. G. Mathew, S. L. L. Silva, A. Jain, A. Mohan, D. T. Adroja, V. G. Sakai, C. V. Tomy, A. Banerjee, R. Goreti, A. V. N., R. Singh, and D. Jaiswal-Nagar, Experimental realization of multipartite entanglement via quantum Fisher information in a uniform antiferromagnetic quantum spin chain, Phys. Rev. Res. 2, 043329 (2020).
  29. M. Yu, Y. Liu, P. Yang, M. Gong, Q. Cao, S. Zhang, H. Liu, M. Heyl, T. Ozawa, N. Goldman et al., Quantum Fisher information measurement and verification of the quantum Cramér–Rao bound in a solid-state qubit, npj Quantum Inf. 8, 56 (2022).
  30. J. T. Reilly, J. D. Wilson, S. B. Jäger, C. Wilson, and M. J. Holland, Optimal generators for quantum sensing, Phys. Rev. Lett. 131, 150802 (2023).
  31. D.-L. Deng, Machine learning detection of Bell nonlocality in quantum many-body systems, Phys. Rev. Lett. 120, 240402 (2018).
  32. J. Batle, C. H. R. Ooi, S. Abdalla, and A. Bagdasaryan, Computing the maximum violation of a Bell inequality is an NP-problem, Quantum Info. Proc. 15, 2649 (2016).
  33. F. Aikebaier, T. Ojanen, and J. Lado, Extracting electronic many-body correlations from local measurements with artificial neural networks, SciPost Phys. Core 6, 030 (2023).
  34. J. R. Moreno, G. Carleo, and A. Georges, Deep learning the Hohenberg-Kohn maps of density functional theory, Phys. Rev. Lett. 125, 076402 (2020).
  35. X. Shao, L. Paetow, M. E. Tuckerman, and M. Pavanello, Machine learning electronic structure methods based on the one-electron reduced density matrix, Nat. Commun. 14, 6281 (2023).
  36. A. Grisafi, A. Lewis, M. Rossi, and M. Ceriotti, Electronic-structure properties from atom-centered predictions of the electron density, J. Chem. Theory Comput. 19, 4451 (2023).
  37. F. Aikebaier, T. Ojanen, and J. L. Lado, Machine learning the Kondo entanglement cloud from local measurements, arXiv:2311.07253 (2023).
  38. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964).
  39. U. von Barth and L. Hedin, A local exchange-correlation potential for the spin polarized case. i, J. Phys. C: Solid State Phys. 5, 1629 (1972).
  40. W. Kohn, A. Savin, and C. Ullrich, Hohenberg–Kohn theory including spin magnetism and magnetic fields, Int. J. Quantum Chem. 101, 20 (2005).
  41. T. L. Gilbert, Hohenberg-Kohn theorem for nonlocal external potentials, Phys. Rev. B 12, 2111 (1975).
  42. J. Schmidt, C. L. Benavides-Riveros, and M. A. L. Marques, Reduced density matrix functional theory for superconductors, Phys. Rev. B 99, 224502 (2019).
  43. S. Goedecker and C. J. Umrigar, Natural orbital functional for the many-electron problem, Phys. Rev. Lett. 81, 866 (1998).
  44. R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Rev. Mod. Phys. 87, 897 (2015).
  45. M. Piris, Global natural orbital functional: Towards the complete description of the electron correlation, Phys. Rev. Lett. 127, 233001 (2021).
  46. M. Piris, Global method for electron correlation, Phys. Rev. Lett. 119, 063002 (2017).
  47. J. Cioslowski, Many-Electron Densities and Reduced Density Matrices (Springer New York, NY, 2000).
  48. K. Pernal, Effective potential for natural spin orbitals, Phys. Rev. Lett. 94, 233002 (2005).
  49. E. J. Baerends, Exact exchange-correlation treatment of dissociated H2 in density functional theory, Phys. Rev. Lett. 87, 133004 (2001).
  50. J. Cioslowski, C. Schilling, and R. Schilling, 1-Matrix functional for long-range interaction energy of two hydrogen atoms, J. Chem. Phys. 158, 084106 (2023).
  51. P. Mori-Sánchez and A. J. Cohen, Exact density functional obtained via the Levy constrained search, J. Phys. Chem. Lett. 9, 4910 (2018).
  52. S. Sharma, J. K. Dewhurst, S. Shallcross, and E. K. U. Gross, Spectral density and metal-insulator phase transition in mott insulators within reduced density matrix functional theory, Phys. Rev. Lett. 110, 116403 (2013).
  53. J. A. Martinez B, X. Shao, K. Jiang, and M. Pavanello, Entropy is a good approximation to the electronic (static) correlation energy, J. Chem. Phys. 159, 191102 (2023).
  54. J. Wang and E. J. Baerends, Self-consistent-field method for correlated many-electron systems with an entropic cumulant energy, Phys. Rev. Lett. 128, 013001 (2022).
  55. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevResearch.6.L012052 for details of the derivation of the functional of quantum Fisher information for the two-site Bose-Hubbard model and for Bose-Einstein condensates. We also prove the Eq.  (8) of the Letter.
  56. O. Dutta, M. Gajda, P. Hauke, M. Lewenstein, D.-S. Lühmann, B. A. Malomed, T. Sowiński, and J. Zakrzewski, Non-standard Hubbard models in optical lattices: A review, Rep. Prog. Phys. 78, 066001 (2015).
  57. K. Pernal and K. Giesbertz, Reduced density matrix functional theory (RDMFT) and linear response time-dependent RDMFT (TD-RDMFT), in Density-Functional Methods for Excited States, edited by N. Ferré, M. Filatov, and M. Huix-Rotllant (Springer International Publishing, Cham, 2016), p. 125.
  58. Eventually, the functional depends also on the chosen (fermionic/bosonic) statistics of the problem and the total number of particles. Consequently, for a specific problem fixed by ĥ, the relevant 1-RDM fulfills the equation ∇γF[γ]=−h resulting from the minimization of E[γ].
  59. M. Levy, Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem, Proc. Natl. Acad. Sci. USA 76, 6062 (1979).
  60. C. L. Benavides-Riveros, J. Wolff, M. A. L. Marques, and C. Schilling, Reduced density matrix functional theory for bosons, Phys. Rev. Lett. 124, 180603 (2020).
  61. J. Liebert and C. Schilling, Functional theory for Bose-Einstein condensates, Phys. Rev. Res. 3, 013282 (2021).
  62. T. Maciążek, Repulsively diverging gradient of the density functional in the reduced density matrix functional theory, New J. Phys. 23, 113006 (2021).
  63. J. Schmidt, M. Fadel, and C. L. Benavides-Riveros, Machine learning universal bosonic functionals, Phys. Rev. Res. 3, L032063 (2021).
  64. C. Schilling and R. Schilling, Diverging exchange force and form of the exact density matrix functional, Phys. Rev. Lett. 122, 013001 (2019).
  65. A. J. Cohen and P. Mori-Sánchez, Landscape of an exact energy functional, Phys. Rev. A 93, 042511 (2016).
  66. In the literature of functional theory, the minimizers of the constrained search are called v representable when they correspond to the ground state of some Hamiltonian (with the same W) or non-v-representable when they not. The concept of N representability refers to 1-RDMs that come from at least one N-particle quantum state.
  67. J. Cioslowski, Z. Mihálka, and A. Szabados, Bilinear constraints upon the correlation contribution to the electron–electron repulsion energy as a functional of the one-electron reduced density matrix, J. Chem. Theory Comput. 15, 4862 (2019).
  68. J. Cioslowski, One-electron reduced density matrix functional theory of spin-polarized systems, J. Chem. Theory Comput. 16, 1578 (2020).
  69. S. L. Braunstein and C. M. Caves, Statistical distance and the geometry of quantum states, Phys. Rev. Lett. 72, 3439 (1994).
  70. A. Holevo, Probabilistic and Statistical Aspects of Quantum Theory, Publications of the Scuola Normale Superiore (Scuola Normale Superiore, 2011).
  71. C. L. Degen, F. Reinhard, and P. Cappellaro, Quantum sensing, Rev. Mod. Phys. 89, 035002 (2017).
  72. P. Hyllus, W. Laskowski, R. Krischek, C. Schwemmer, W. Wieczorek, H. Weinfurter, L. Pezzé, and A. Smerzi, Fisher information and multiparticle entanglement, Phys. Rev. A 85, 022321 (2012).
  73. P. Gersdorf, W. John, J. P. Perdew, and P. Ziesche, Correlation entropy of the H2 molecule, Int. J. Quantum Chem. 61, 935 (1997).
  74. M. Tichy, F. Mintert, and A. Buchleitner, Essential entanglement for atomic and molecular physics, J. Phys. B: At. Mol. Opt. Phys. 44, 192001 (2011).
  75. C. L. Benavides-Riveros, I. V. Toranzo, and J. S. Dehesa, Entanglement in N-harmonium: Bosons and fermions, J. Phys. B: At. Mol. Opt. Phys. 47, 195503 (2014).
  76. S. M. Sutter and K. J. H. Giesbertz, One-body reduced density-matrix functional theory for the canonical ensemble, Phys. Rev. A 107, 022210 (2023).
  77. K. Giesbertz and M. Ruggenthaler, One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures, Phys. Rep. 806, 1 (2019).
  78. M. Rodríguez-Mayorga, K. J. Giesbertz, and L. Visscher, Relativistic reduced density matrix functional theory., SciPost Chem. 1, 004 (2022).
  79. C. L. Benavides-Riveros and M. A. L. Marques, On the time evolution of fermionic occupation numbers, J. Chem. Phys. 151, 044112 (2019).
  80. S. Di Sabatino, C. Verdozzi, and P. Romaniello, Time dependent reduced density matrix functional theory at strong correlation: Insights from a two-site Anderson impurity model, Phys. Chem. Chem. Phys. 23, 16730 (2021).
  81. J. Liebert and C. Schilling, Deriving density-matrix functionals for excited states, SciPost Phys. 14, 120 (2023).
  82. A. Görling, Density-functional theory beyond the Hohenberg-Kohn theorem, Phys. Rev. A 59, 3359 (1999).
  83. J. Cioslowski, K. Pernal, and P. Ziesche, Systematic construction of approximate one-matrix functionals for the electron-electron repulsion energy, J. Chem. Phys. 117, 9560 (2002).
  84. D. J. Carrascal, J. Ferrer, J. C. Smith, and K. Burke, The Hubbard dimer: A density functional case study of a many-body problem, J. Phys.: Condens. Matter 27, 393001 (2015).
  85. D. J. Carrascal, J. Ferrer, N. Maitra, and K. Burke, Linear response time-dependent density functional theory of the Hubbard dimer, Eur. Phys. J. B 91, 142 (2018).
  86. K. Deur and E. Fromager, Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation, J. Chem. Phys. 150, 094106 (2019).
  87. J. Liebert, A. Y. Chaou, and C. Schilling, Refining and relating fundamentals of functional theory, J. Chem. Phys. 158, 214108 (2023).
  88. C. L. Benavides-Riveros, Orbital-free quasidensity functional theory, Phys. Rev. Res. 6, 013060 (2024).
  89. R. Alicki, M. Horodecki, A. Jenkins, M. Łobejko, and G. Suárez, The Josephson junction as a quantum engine, New J. Phys. 25, 113013 (2023).
  90. R. Schmied, J.-D. Bancal, B. Allard, M. Fadel, V. Scarani, P. Treutlein, and N. Sangouard, Bell correlations in a Bose-Einstein condensate, Science 352, 441 (2016).
  91. M. Fadel, T. Zibold, B. Décamps, and P. Treutlein, Spatial entanglement patterns and Einstein-Podolsky-Rosen steering in Bose-Einstein condensates, Science 360, 409 (2018).
  92. J. Ma, X. Wang, C. Sun, and F. Nori, Quantum spin squeezing, Phys. Rep. 509, 89 (2011).
  93. D. Dast, D. Haag, H. Cartarius, and G. Wunner, Purity oscillations in Bose-Einstein condensates with balanced gain and loss, Phys. Rev. A 93, 033617 (2016).
  94. O. Penrose and L. Onsager, Bose-Einstein condensation and liquid helium, Phys. Rev. 104, 576 (1956).
  95. C. L. Benavides-Riveros, T. Wasak, and A. Recati, Datasets for “Extracting many-body quantum resources within one-body reduced density matrix functional theory” (2024), https://doi.org/10.18150/4NARD1.

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