Related papers: TUNA: A streamlined quantum chemistry program for …
As the method to completely characterize quantum dynamical processes, quantum process tomography (QPT) is vitally important for quantum information processing and quantum control, where the faithfulness of quantum devices plays an essential…
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying…
Neutral atom (NA) quantum systems are emerging as a leading platform for quantum computation, offering superior or competitive qubit count and gate fidelity compared to superconducting circuits and ion traps. However, the unique features of…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Optically connecting quantum bits can effectively reduce decoherence and facilitate long-distance communication. Optically addressable spin-bearing molecules have been demonstrated to have a good potential for quantum computing. In this…
This text aims to present and explain quantum machine learning algorithms to a data scientist in an accessible and consistent way. The algorithms and equations presented are not written in rigorous mathematical fashion, instead, the…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
An application of impedance measurement technique (IMT) for a detection of quantum tunneling in molecular structures is investigated. A charged particle which tunnels in a two-well potential is electrically coupled to a high-quality…
We present PINNACLE, an open-source computational framework for physics-informed neural networks (PINNs) that integrates modern training strategies, multi-GPU acceleration, and hybrid quantum-classical architectures within a unified modular…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
This paper introduces ONDA, a quantum programming language designed to significantly simplify quantum programming by providing multiple abstraction layers similar to those found in classical computing. Unlike traditional quantum programming…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
In recent years, several successful applications of the Artificial Neural Networks (ANNs) have emerged in nuclear physics and high-energy physics, as well as in biology, chemistry, meteorology, and other fields of science. A major goal of…
Quantum computing is a fascinating interdisciplinary research field that promises to revolutionize computing by efficiently solving previously intractable problems. Recent years have seen tremendous progress on both the experimental…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
Quantum ensembles form easily accessible architectures for studying various phenomena in quantum physics, quantum information science, and spectroscopy. Here we review some recent protocols for measurements in quantum ensembles by utilizing…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…