# Classical Realizability and Quantum Representability: Truncated Moment Problems in Statistical Physics and Quantum Chemistry

Lead Research Organisation:
University of Reading

Department Name: Mathematics and Statistics

### Abstract

Complex systems, like liquids made out of molecules, large molecules made out of atoms, lawn made out of grass, etc. are impossible to describe fully. In fact, such a description it is not even desirable, as one would be overwhelmed by information impossible to interpret. Typically, a few characteristics of the system, like density profiles, relative frequencies of inter-object distances, are of great importance. An effective way of treating such complex systems is to concentrate on the properties of these characteristics. In such an approach a system of equations describing the characteristics is derived in some ad hoc manner. The question is then: are the solutions of these equations still compatible with the originally considered complex system? In other words, do states of the complex system exist, which would give rise to these characteristics? As an example, if the effective equations predicted a negative density of particles, then the answer would be 'no'. For more complicated characteristics or collections of characteristics, one cannot expect the relations between them, which are usually in the form of inequalities, to be so obvious. The realizability and representability problems are to identify these conditions and to determine which putative characteristics can in fact be realized by a state of the underlying system.Realizability and representability arise repeatedly in different areas, thus they seem to be a very promising viewpoint on complex systems. It is also timely to attack these problems, due to a recent interest in these problems as in many different areas of statistical mechanics, like jamming, random packing, optimal packing in high dimensions, and heterogeneous materials, as well as in quantum chemistry. Progress is hindered by a lack of understanding of the underlying mathematical structure of these problems, both of which can be interpreted as high-dimensional truncated moment problems. Even the two dimensional case is already known to be very difficult. Ideally, one would obtain an approach which permits one to derive the microscopic interactions from macroscopic measurements.One can give a theoretical description of all inequalities for putative correlation functions characterizing realizability based on a general approach coming from the theory of truncated moment problems. This description is unfortunately so indirect that only a few conditions are known explicitly. It is a very hard problem to express further conditions in an explicit manner. Beside its practical importance this last question provides an important connection between the project and areas of pure mathematics.

### Planned Impact

The direct beneficiaries of the research will be the scientific community, in principle in a vast range of fields, such as statistical physics, chemistry, biology, ecology, and materials science in general to name the main ones - and indirectly in the related industrial sectors. The proposed research project will provide the beneficiaries with new scientific methods aimed at achieving a deeper and fundamental understanding of the properties of complex systems in the large (e.g. transport, electromagnetic, mechanical and chemical properties), and will enable them to develop methods to calculate better the above mentioned properties ab initio, meaning directly from underlying general principles. Being able to do so would give benefits including a clear understanding and predictive capabilities for the behaviour of materials in a range of specific circumstances. The time scale for impacts into industrial sectors is not predictable up front and is strongly linked to the progress in the research in the directly benefiting scientific areas. We will actively disseminate the ideas to the direct beneficiaries. Indeed I am already collaborating with scientists interested in the realizability problem in statistical physics, theoretical chemistry and plant ecology. Staff working on the project will develop a research expertise unique in the UK and experience and training which will give them a strong theoretical background as a basis to work fruitfully in the scientific fields which are directly benefiting. The PDRA trained in this area will enhance the pool of expertise in this area in the UK and beyond.

## People |
## ORCID iD |

Tobias Kuna (Principal Investigator) |

### Publications

Lucarini V
(2012)

*Relevance of sampling schemes in light of Ruelle's linear response theory*in Nonlinearity
Infusino M
(2014)

*The full infinite dimensional moment problem on semi-algebraic sets of generalized functions*in Journal of Functional Analysis
Caglioti E
(2016)

*Translation invariant realizability problem on the $d$-dimensional lattice: an explicit construction*in Electronic Communications in Probability
Infusino M
(2017)

*The truncated moment problem on N 0*in Journal of Mathematical Analysis and Applications
Infusino M
(2020)

*The full moment problem on subsets of probabilities and point configurations*in Journal of Mathematical Analysis and ApplicationsDescription | One of the greatest challenges in the theoretical chemistry¹ is to derive general qualitative knowledge and conditions on properties of liquids from the atomistic structure. A cooperative system, like a liquid is, cannot even qualitatively understood by considering a few constituting atoms or molecules. The aim was to undertake a structural analysis of the problem. Unexpectedly, it was found a totally different system of abstract conditions characterizing liquids. To filter out of the enormous number of abstract conditions those that are relevant is not an easy task. This relates to the so-called moment problem. We were able to create an explicit algorithm, which allows to derive a single condition for a subclass of conditions. ¹ US National Research Council |

Exploitation Route | Our algorithm will be of great use in the theory of discrete optimization. Mathematicians working on the moment problem will pick up our result, as it is based on a new technique. Our findings can lead to the development and/or evaluation of algorithms, aimed at studying cooperative systems. The new conditions are meant to be a stimulus for future research indicating potential line of progress. Our findings will have probably no direct industrial applications, but the problem considered is a well known stumbling block for very concrete ideas and algorithms suggested in chemistry. However, the principle will be applicable more generally. |

Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Other |

Description | European Commission (EC) |

Amount | £34,000 (GBP) |

Funding ID | INdAM-COFUND Fellowships Marie Curie |

Organisation | European Commission |

Sector | Public |

Country | European Union (EU) |

Start | 11/2012 |

End | 10/2014 |