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The complexity of biological systems, governed by molecular interactions across hierarchical scales, presents a challenge for computational modeling. While advances in multiomic profiling have enabled precise measurements of biological…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Holography is a cornerstone characterisation and imaging technique that can be applied to the full electromagnetic spectrum, from X-rays to radio waves or even particles such as neutrons. The key property in all these holographic approaches…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behavior of particles in neutron…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
The computational homogenization of elastoplastic polycrystals is a challenging task due to the huge number of grains required, their complicated interactions and due to the complexity of crystal plasticity models per se. Despite a few…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
Conformal truncation is a powerful numerical method for solving generic strongly-coupled quantum field theories based on purely field-theoretic technics without introducing lattice regularization. We discuss possible speedups for performing…
Multi-mode optical interferometers represent the most viable platforms for the successful implementation of several quantum information schemes that take advantage of optical processing. Examples range from quantum communication, sensing…
Quantum computing has emerged as a transformative paradigm, capable of tackling complex computational problems that are infeasible for classical methods within a practical timeframe. At the core of this advancement lies the concept of…
The Q-cycle mechanism entering the electron and proton transport chain in oxygenic photosynthesis is an example of how biological processes can be efficiently investigated with elementary microscopic models. Here we address the problem of…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Mathematical models of quantum computers such as a multidimensional quantum Turing machine and quantum circuits are described and its relations with lattice spin models are discussed. One of the main open problems one has to solve if one…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
Current quantum computing devices have different strengths and weaknesses depending on their architectures. This means that flexible approaches to circuit design are necessary. We address this task by introducing a novel space-efficient…
Quantum machine learning is a rapidly advancing discipline that leverages the features of quantum mechanics to enhance the performance of computational tasks. Quantum reservoir processing, which allows efficient optimization of a single…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
An optical waveplate rotating light polarization can be modeled as a single-qubit unitary operator, whose action can be experimentally determined via quantum process tomography. Standard approaches to tomographic problems rely on the…