Related papers: Response properties of embedded molecules through …
Tellegen response is a nonreciprocal effect which couples electric and magnetic responses of the medium and enables unique optical properties. Here, we develop a semi-analytical model of a Tellegen particle made of magneto-optical material…
The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
Quantum Hall effect (QHE) devices are a pillar of modern quantum electrical metrology. Electrical networks including one or more QHE elements can be used as quantum resistance and impedance standards. The analysis of these networks allows…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
Positron Emission Tomography (PET) is a widely-used imaging modality for medical research and clinical diagnosis. Here we demonstrate, through detailed experiments and simulations, an exploration of the benefits of exploiting the quantum…
The task of mixture proportion estimation (MPE) is to estimate the weight of a component distribution in a mixture, given observations from both the component and mixture. Previous work on MPE adopts the irreducibility assumption, which…
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE),…
As a classical generative modeling approach, energy-based models have the natural advantage of flexibility in the form of the energy function. Recently, energy-based models have achieved great success in modeling high-dimensional data in…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-level (LL) ab initio model and adjusted to obtain agreement…
This paper introduces Quantum-PEFT that leverages quantum computations for parameter-efficient fine-tuning (PEFT). Unlike other additive PEFT methods, such as low-rank adaptation (LoRA), Quantum-PEFT exploits an underlying full-rank yet…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its…
A model for two entangled systems in an EPR setting is shown to reproduce the quantum-mechanical outcomes and expectation values. Each system is represented by a small sphere containing a point-like particle embedded in a field. A quantum…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Numerical modelling of quantum effects caused by bosonic or fermionic character of secondaries produced in high energy collisions of different sorts is at the moment still far from being established. In what follows we propose novel…
The notion of quantum embedding is considered for two classes of examples: quantum coadjoint orbits in Lie coalgebras and quantum symplectic leaves in spaces with non-Lie permutation relations. A method for constructing irreducible…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
In this paper we formulate a general method for building completely integrable quantum systems. The method is based on the use of the so-called multi-parameter spectral equations, i.e. equations with several spectral parameters. We show…