相关论文: A quantum chemistry dataset containing ground-stat…
Intense laser-matter interactions are at the center of interest in research and technology since the development of high power lasers. They have been widely used for fundamental studies in atomic, molecular, and optical physics, and they…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the retinal protonated Schiff base in the gas phase using the…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
We observe a series of conical intersections in the potential energy curves governing both the collision between a Rydberg atom and a ground-state atom and the structure of Rydberg molecules. By employing the electronic energy of the…
In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs) -- constructed using a combination of fixed and tunable quantum gates -- provide a promising hybrid framework for tackling complex machine learning…
Quantum interference is a central resource in many quantum-enhanced tasks, from computation to communication protocols. While it usually occurs between identical input photons, quantum interference can be enabled by projecting the quantum…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries---to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving…
We observe energy-dependent angle-resolved diffraction patterns in protons from strong-field dissociation of the molecular hydrogen ion H$_2^+$. The interference is a characteristic of dissociation around a laser-induced conical…
A quantum framework, according quantum theories of electromagnetic (EM)radiation to matter response, leads to a handy scheme addressed to examine both physical and chemical processes. Fundamental quantum effects such asentanglement,…
We suggest that the ultrarelativistic collisions of heavy ions provide the simplest situation for the study of strong interactions which can be understood from first principles and without any model assumptions about the microscopic…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via…
Condensed Matter Physics (CMP) seeks to understand the microscopic interactions of matter at the quantum and atomistic levels, and describes how these interactions result in both mesoscopic and macroscopic properties. CMP overlaps with many…
We formulate a theory of low-temperature, stationary photoluminescence from a quantum-dot molecule composed of two spherical quantum dots whose electronic subsystems are resonantly coupled via the Coulomb interaction. We show that the…