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Proposals for molecular communication networks as part of a future internet of bio-nano-things have become more intricate and the question of practical implementation is gaining more importance. One option is to apply detailed chemical…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available,…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Machine learning has been increasingly utilized in the field of biomedical research to accelerate the drug discovery process. In recent years, the emergence of quantum computing has been followed by extensive exploration of quantum machine…
Molecular transistors have the potential for switching with lower gate voltages than conventional field-effect transistors. We have calculated the performance of a single-molecule device in which there is interference between electron…
In superconducting quantum circuits (SQCs), chiral routing quantum information is often realized with the ferrite circulators, which are usually bulky, lossy and require strong magnetic fields. To overcome those problems, we propose a novel…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
Gradient-based optimization is a key ingredient of variational quantum algorithms, with applications ranging from quantum machine learning to quantum chemistry and simulation. The parameter-shift rule provides a hardware-friendly method for…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
QBism regards quantum mechanics as an addition to probability theory. The addition provides an extra normative rule for decision-making agents concerned with gambling across experimental contexts, somewhat in analogy to the double-slit…
Quasiparticle interference (QPI) of the electronic states has been widely applied in scanning tunneling microscopy (STM) to analyze the electronic band structure of materials. Single-defect induced QPI reveals defect-dependent interaction…
Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…
Quantum algorithms for quantum chemistry map the dynamics of electrons in a molecule to the dynamics of a coupled spin system. To reach chemical accuracy for interesting molecules, a large number of quantum gates must be applied which…
Quantum algorithms often assume independent spin qubits to produce trivial $|\uparrow\rangle=|0\rangle$, $|\downarrow\rangle=|1\rangle$ mappings. This can be unrealistic in many solid-state implementations with sizeable magnetic…
This article deals with the problem of the uncertainty in rule-based systems (RBS), but from the perspective of quantum computing (QC). In this work we first remember the characteristics of Quantum Rule-Based Systems (QRBS), a concept…
Quantum illumination (QI) is a quantum sensing protocol mainly for target detection which uses entangled signal-idler photon pairs to enhance the detection efficiency of low-reflectivity objects immersed in thermal noisy environments.…
Quantum coherence, which quantifies the superposition properties of a quantum state, plays an indispensable role in quantum resource theory. A recent theoretical work [Phys. Rev. Lett. \textbf{116}, 070402 (2016)] studied the manipulation…