Nonadiabatic geometric phase in quaternionic Hilbert space

We develop the theory of the nonadiabatic geometric phase, in both the Abelian and non-Abelian cases, in quaternionic Hilbert space.     

A matrix integral solution to [P,Q]=P and matrix laplace transforms

In this paper we solve the following problems: (i) find two differential operatorsP andQ satisfying [P, Q]=P, whereP flows according to the KP hierarchy P/t _n =[(P ^n/p )₊,P], withp:=ordP2; (ii) find a matrix a integral representation for the associated -function. First we construct an infinite dimensional spaceW= span{ ₀(z, ₁(z,...)} of functions ofz invariant under the action of two operators, multiplication byz ^p andA _c :=z/z–z+c. This requirement is satisfied, for arbitraryp, if ₀ is a certain function generalizing the classical Hänkel function (forp=2); our representation of the generalized Hänkel function as adouble Laplace transform of a simple function, which was unknown even for thep=2 case, enables us to represent the -function associated with the KP time evolution of the spaceW as a double matrix Laplace transform in two different ways. One representation involves an integration over the space of matrices whose spectrum belongs to a wedge-shaped contour ^-+ ^- defined by ^± = ₊e^±i/p. The new integrals above relate to matrix Laplace transforms, in contrast with matrix Fourier transforms, which generalize the Kontsevich integrals and solve the operator equation [P, Q]=1.The support of a National Science Foundation grant #DMS-95-4-51179 is gratefully acknowledged.The hospitality of the Volterra Center at Brandeis University is gratefully acknowledged.The hospitality of the University of Louvain and Brandeis University is gratefully acknowledged.The support of a National Science Foundation grant #DMS-95-4-51179, a Nato, an FNRS and a Francqui Foundation grant is gratefully acknowledged.     

Characterisation of pure or coated metal surfaces with streaming potential measurements

In the field of corrosion prevention, the characterisation of metal surfaces is useful to obtain information about the necessary preparation of the surface and about the quality of thin coatings of coupling and protective agents. Electrokinetic measurements can be used to determine the properties of modified polymer surfaces, metal sheets, and different surface preparations. However, it was necessary first to create special conditions for measuring the streaming potential, such as electrical isolation of the sample sheets together with the use of inert systems, as shown by the example of aluminium. According to the usual procedure the metal was first coated with a thin layer of a coupling agent. The effect of this adhesive agent depends on the degree of its adsorption by the metal surface. The quality of this layer can be characterised by streaming potential measurements, which can show the degree of coverage, the adhesive strength of the coated layer, and the effective chemical properties of the treated surface. These results were confirmed by wetting measurements. The production of surfaces which allow us to couple a coating varnish to the adhesive agent in good quality was demonstrated. Received: 24 June 1996 / Revised: 30 January 1997 / Accepted: 30 January 1997     

Quantum algorithm for alchemical optimization in material design

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules obtainable from a set of atomic species grow exponentially with the size of the system, limiting the efficiency of classical sampling algorithms. On the other hand, quantum computers can provide an efficient solution to the sampling of the chemical compound space for the optimization of a given molecular property. In this work, we propose a quantum algorithm for addressing the material design problem with a favourable scaling. The core of this approach is the representation of the space of candidate structures as a linear superposition of all possible atomic compositions. The corresponding ‘alchemical’ Hamiltonian drives the optimization in both the atomic and electronic spaces leading to the selection of the best fitting molecule, which optimizes a given property of the system, e.g., the interaction with an external potential as in drug design. The quantum advantage resides in the efficient calculation of the electronic structure properties together with the sampling of the exponentially large chemical compound space. We demonstrate both in simulations and with IBM Quantum hardware the efficiency of our scheme and highlight the results in a few test cases. This preliminary study can serve as a basis for the development of further material design quantum algorithms for near-term quantum computers.

‘Alchemical’ quantum algorithm for the simultaneous optimisation of chemical composition and electronic structure for material design. By exploiting quantum mechanical principles this approach will boost drug discovery in the near future.