Related papers: Toward end-to-end quantum simulation for protein d…
Quantum computation is a promising emerging technology which, compared to conventional computation, allows for substantial speed-ups e.g. for integer factorization or database search. However, since physical realizations of quantum…
We apply quantum integration to elementary particle-physics processes. In particular, we look at scattering processes such as ${\rm e}^+{\rm e}^- \to q \bar q$ and ${\rm e}^+{\rm e}^- \to q \bar q' {\rm W}$. The corresponding probability…
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…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
A central challenge in analog quantum simulation is to characterize desirable physical properties of quantum states produced in experiments. However, in conventional approaches, the extraction of arbitrary information requires performing…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
Quantum simulation can help us study poorly understood topics such as high-temperature superconductivity and drug design. However, existing quantum simulation algorithms for current quantum computers often have drawbacks that impede their…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
Quantum entanglement is an essential feature of many-body systems that impacts both quantum information processing and fundamental physics. The growth of entanglement is a major challenge for classical simulation methods. In this work, we…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
In this paper, we explore (2+1)D quantum electrodynamics (QED) at finite density on a quantum computer, including two fermion flavors. Our method employs an efficient gauge-invariant ansatz together with a quantum circuit structure that…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
Using quantum algorithms to simulate complex physical processes and correlations in quantum matter has been a major direction of quantum computing research, towards the promise of a quantum advantage over classical approaches. In this work…
The execution of quantum circuits on real systems has largely been limited to those which are simply time-ordered sequences of unitary operations followed by a projective measurement. As hardware platforms for quantum computing continue to…