Fermionic Exchange Symmetry: Consequences for the 1- and 2-Fermion Picture
Lead Research Organisation:
University of Oxford
Department Name: Oxford Physics
Abstract
The Pauli exclusion principle (PEP) is one of most prominent principles in Physics and Chemistry. It is not only fundamentally relevant but also very elegant and can therefore easily be taught already at the high school level: Each energy shell in atoms cannot be occupied by more than two electrons. This significant restriction on occupation numbers manifests itself in the Aufbau principle explaining the structure of atoms and is consequently at the heart of our periodic table. PEP is not only relevant on this atomic scale but also on much larger scales. For instance, it is responsible for the stability of neutron stars, built up from billions of billions of neutrons: All those neutrons would like in principle to collapse to a tiny spatial region due to their attractive gravitational attraction which, however, is prohibited by the PEP not allowing more than two electrons to sit at the same place.
Despite success as an isolated concept, PEP as a restriction on the way how electrons occupy energy shells is de facto a consequence of the more substantial fermionic exchange symmetry. This mathematical property of the many electron system follows from the quantum character of electrons: They are identical and the swapping of any two of them must not change the theoretical description of that physical system. In in a ground-breaking work by the geometer Alexander Klyachko it was recently shown that this more substantial fermionic exchange symmetry implies further restrictions on occupation numbers. These so-called generalized Pauli constraints (GPC) are more restrictive than the famous PEP and make the latter one obsolete.
Now, with all these GPC at hand it is possible and timely as well to develop a comprehensive understanding of the influence of the more abstract fermionic exchange symmetry on the behaviour of electrons occupying energy shells. This is particularly important for our understanding of Quantum Physics since the description of physical effects is made much easier by exploiting an occupation number picture rather than studying the full mathematical properties of the complex many-electron wave function.
In my proposed project I will study and eventually confirm the physical relevance of these generalized Pauli constraints. Since the electrons are `fighting' for the lowest energy shells these GPC are expected to be relevant: At least some electrons need to occupy less preferable (i.e. higher) energy shells to not violate any GPC. This expected conflict between electrons shall be explored and quantified in my project. In particular, I will develop a heuristically motivated principle, the `Pauli pressure', explaining how some electrons are pressed into the lowest few energy shells and how some other electrons desperately try to occupy lower shells. Besides these more fundamental and mathematically concise concepts I will study concrete systems of a few electrons to test my proposed concept. For which systems is this `Pauli pressure' particularly dominant and how does it simplify the theoretical description of quantum systems? How can we measure the `Pauli pressure' and can we find an elegant way to even visualize it in experiments?
The GPC and their potential relevance described in the form of an emerging `Pauli pressure' will also affect our understanding of entanglement. This concept of a spooky action between quantum particles describes some additional correlations between different electrons even if they are spatially well-separated. Yet, if the `Pauli pressure' is sufficiently strong it can freeze electrons in specific energy shells and therefore reduce the total entanglement. This shall be studied and eventually be understood by concise mathematical means.
Despite success as an isolated concept, PEP as a restriction on the way how electrons occupy energy shells is de facto a consequence of the more substantial fermionic exchange symmetry. This mathematical property of the many electron system follows from the quantum character of electrons: They are identical and the swapping of any two of them must not change the theoretical description of that physical system. In in a ground-breaking work by the geometer Alexander Klyachko it was recently shown that this more substantial fermionic exchange symmetry implies further restrictions on occupation numbers. These so-called generalized Pauli constraints (GPC) are more restrictive than the famous PEP and make the latter one obsolete.
Now, with all these GPC at hand it is possible and timely as well to develop a comprehensive understanding of the influence of the more abstract fermionic exchange symmetry on the behaviour of electrons occupying energy shells. This is particularly important for our understanding of Quantum Physics since the description of physical effects is made much easier by exploiting an occupation number picture rather than studying the full mathematical properties of the complex many-electron wave function.
In my proposed project I will study and eventually confirm the physical relevance of these generalized Pauli constraints. Since the electrons are `fighting' for the lowest energy shells these GPC are expected to be relevant: At least some electrons need to occupy less preferable (i.e. higher) energy shells to not violate any GPC. This expected conflict between electrons shall be explored and quantified in my project. In particular, I will develop a heuristically motivated principle, the `Pauli pressure', explaining how some electrons are pressed into the lowest few energy shells and how some other electrons desperately try to occupy lower shells. Besides these more fundamental and mathematically concise concepts I will study concrete systems of a few electrons to test my proposed concept. For which systems is this `Pauli pressure' particularly dominant and how does it simplify the theoretical description of quantum systems? How can we measure the `Pauli pressure' and can we find an elegant way to even visualize it in experiments?
The GPC and their potential relevance described in the form of an emerging `Pauli pressure' will also affect our understanding of entanglement. This concept of a spooky action between quantum particles describes some additional correlations between different electrons even if they are spatially well-separated. Yet, if the `Pauli pressure' is sufficiently strong it can freeze electrons in specific energy shells and therefore reduce the total entanglement. This shall be studied and eventually be understood by concise mathematical means.
Planned Impact
Since my proposed project is at the heart of Many-Body Quantum Physics it can lead to a very broad academic impact in several related disciplines, as Computational Physics, Quantum Chemistry, Material Science, Condensed Matter Physics and Quantum Information Theory. Since all those academic beneficiaries significantly contribute to the development of quantum technologies my project will have a long-term societal and economic impact.
The expected future quantum revolution will induce transformative advances to industry, science and society. It will create new commercial opportunities that address global challenges and can provide new capabilities for security. This development will also create a lucrative knowledge-based industry, leading to long-term economic, scientific and societal benefits. It will result in a more sustainable, more productive and more secure United Kingdom.
Just to name a few concrete examples, new ideas as secure communication networks, sensors of high sensitivity for biomedical imaging and new paradigms of computation will increase UK's quality of life and will stimulate economic progress, helping to maintain or even strengthen UK's strong position in the world's economy. In particular, quantum computers, due to their capabilities will lead to breakthroughs in the design of chemical processes, new materials, such as higher temperature superconductors, and new paradigms in artificial intelligence and machine learning. Each of these quantum concepts or technologies could result in tremdous improvement in terms of capacity, sensitivity and speed, and will be one of the decisive factors for future success in many industries. Additionally, such quantum applications and technologies are of strategic importance to UK's independence and safety, for instance in the form of secure information storage and transmission and in creating new materials for medicine and energy solutions.
The expected future quantum revolution will induce transformative advances to industry, science and society. It will create new commercial opportunities that address global challenges and can provide new capabilities for security. This development will also create a lucrative knowledge-based industry, leading to long-term economic, scientific and societal benefits. It will result in a more sustainable, more productive and more secure United Kingdom.
Just to name a few concrete examples, new ideas as secure communication networks, sensors of high sensitivity for biomedical imaging and new paradigms of computation will increase UK's quality of life and will stimulate economic progress, helping to maintain or even strengthen UK's strong position in the world's economy. In particular, quantum computers, due to their capabilities will lead to breakthroughs in the design of chemical processes, new materials, such as higher temperature superconductors, and new paradigms in artificial intelligence and machine learning. Each of these quantum concepts or technologies could result in tremdous improvement in terms of capacity, sensitivity and speed, and will be one of the decisive factors for future success in many industries. Additionally, such quantum applications and technologies are of strategic importance to UK's independence and safety, for instance in the form of secure information storage and transmission and in creating new materials for medicine and energy solutions.
People |
ORCID iD |
Christian Schilling (Principal Investigator / Fellow) |
Publications
Benavides-Riveros C
(2020)
Reduced Density Matrix Functional Theory for Bosons
Benavides-Riveros C
(2017)
Relating correlation measures: The importance of the energy gap
in Physical Review A
Benavides-Riveros CL
(2020)
Reduced Density Matrix Functional Theory for Bosons.
in Physical review letters
Castillo F
(2021)
An effective solution to convex $1$-body $N$-representability
Castillo F
(2023)
An Effective Solution to Convex 1-Body N-Representability
in Annales Henri Poincaré
Ding L
(2021)
Concept of Orbital Entanglement and Correlation in Quantum Chemistry.
in Journal of chemical theory and computation
Ding L
(2020)
Correlation Paradox of the Dissociation Limit: A Quantum Information Perspective.
in Journal of chemical theory and computation
Legeza Ö
(2018)
Role of the pair potential for the saturation of generalized Pauli constraints
in Physical Review A
Liebert J
(2022)
Foundation of One-Particle Reduced Density Matrix Functional Theory for Excited States.
in Journal of chemical theory and computation
Description | I have conclusively confirmed the physical relevance of the generalisation of Pauli's 90 years old exclusion principle for various small quantum systems such as atoms, molecules and quantum dots. To be more specific, I have shown for those systems that those so-called generalised Pauli constraints are active in the sense that any further minimization of the systems' energies would result in a violation of those universal constraints. By exploiting state-of-the-art concepts from mathematical physics, I have shown that this then implies highly distinct structural simplifications for the states of those quantum systems. A natural application of the genralised Pauli constraints is one-particle reduced density matrix functional theory (RDMFT). RDMFT is based on the existence of an exact energy functional which involves only the one-fermion reduced density matrix (1RDM) whose minimization would allow one to efficiently determine the ground state energy for various interacting fermionic quantum systems. For quite general systems (as e.g. solid materials) I have shown that the fermionic exchange symmetry manifests itself within RDMFT in the form of an "exchange force" which diverges on the boundary of the region of mathematically allowed 1RDMs (as described by the generalised Pauli constraints). Moreover, for translationally invariant systems (e.g. crystals) I managed to derive the form of the functional which turns out to be strongly shaped by the generalised Pauli constraints. A crucial theorem in RDMFT from 1985 suggested that the complexity of the generalised Pauli constraints could be circumvented. Based on a concise geometric analysis of the space of density matrices I have refuted this important result. My finding suggests that the role of the generalised Pauli constraints has been underestimated so far in RDMFT. Even to the contrary, the establishment of the new concept of an diverging "exchange force" shows that those constraints are fundamentally important for RDMFT and taking them into account could foster the development of more accurate 1RDM-functionals. Application of similar concept to systems of bosons or hard-core bosons lead to rather similar insights: The general relation between extremal one-particle information and structure of the N-boson quantum state implies the existence of a universal Bose-Einstein force which (repulsively) diverges in the regime of almost complete condensation. In that sense it provides a fundamental explanation for the absence of complete Bose-Einstein condensation in nature. By resorting to concise quantum information theoretical concepts we established a rigorous framework for describing and quantifying correlation in quantum systems, such as molecules and solid materials. Our broader and more mathematical approach allowed us to identify two conceptually different notions of correlations and entanglement. One refers to (quantum) correlations between the electrons while the other refers to the orbitals or sites of the underlying lattice (orbital/site correlation). Based on this comprehensive perspective on correlation we identified all structural simplifications of realistic physical systems. This will facilitate the development of the theoretically most efficient description of interacting many-body quantum systems. |
Exploitation Route | The most direct application of my findings concerning the generalised Pauli constraints is based on the corresponding structural simplifications. They can be used for more efficient theoretical and numerical descriptions of quantum systems, such as atoms and molecules. For instance in the context of quantum chemistry, new numerical ansatzes ("multi-configurational self-consistent field") were proposed based on those structural insights and successfully tested in benchmark systems. In the form of the universal fermionic exchange force and the Bose-Einstein force we developed two new physical concepts which explain fundamental features of quantum systems and thus advance our understanding of interacting quantum systems in general. The comprehensive foundation of fermionic particle and orbital correlation will allow others to quantify and exploit the effects of interaction in realistic quantum systems in the most efficient way. In that sense, this conceptual contribution will lead to more accurate descriptions of strongly correlated quantum few- and many-body quantum systems. |
Sectors | Chemicals,Electronics,Security and Diplomacy |
URL | https://www.theorie.physik.uni-muenchen.de/lsschollwoeck/schilling_group/index.html |
Description | CECAM funding for workshop organisation |
Amount | € 12,000 (EUR) |
Organisation | European Center for Atomic and Molecular Calculations |
Sector | Learned Society |
Country | Switzerland |
Start | 09/2017 |
End | 09/2017 |
Description | Centre Européen de Calcul Atomique et Moléculaire: - CECAM funding for workshop organisation |
Amount | SFr. 14,000 (CHF) |
Organisation | Centre Européen de Calcul Atomique et Moléculaire |
Sector | Charity/Non Profit |
Country | Switzerland |
Start | 10/2020 |
End | 10/2020 |
Description | Funding for workshop organisation |
Amount | € 10,000 (EUR) |
Organisation | Max Planck Society |
Sector | Charity/Non Profit |
Country | Germany |
Start | 09/2017 |
End | 09/2017 |
Description | Psi-k funding for workshop organisation |
Amount | € 5,000 (EUR) |
Organisation | Psi-k |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 09/2017 |
End | 09/2017 |
Description | Refinement and extension of QC-DMRG based on recent quantum information concepts |
Amount | € 1,560,000 (EUR) |
Funding ID | SCHI 1476/1-1 |
Organisation | German Research Foundation |
Sector | Charity/Non Profit |
Country | Germany |
Start | 08/2020 |
End | 07/2025 |