相关论文: Constructing A Small Strain Potential for Multi-Sc…

The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…

Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…

Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

We describe a scheme for constructing quantum mechanics in which a quantum system is considered as a collection of open classical subsystems. This allows using the formal classical logic and classical probability theory in quantum…

Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g.,…

Many applications of quantum computing in the near term rely on variational quantum circuits (VQCs). They have been showcased as a promising model for reaching a quantum advantage in machine learning with current noisy intermediate scale…

We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…

The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…

The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

We present a protocol for the fully automated construction of quantum mechanical-(QM)-classical hybrid models by extending our previously reported approach on self-parametrizing system-focused atomistic models (SFAM) J. Chem. Theory Comput.…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

Estimating properties of a quantum state is an indispensable task in various applications of quantum information processing. To predict properties in the post-processing stage, it is inherent to first perceive the quantum state with a…

Quantum computing offers the potential for superior computational capabilities, particularly for data-intensive tasks. However, the current state of quantum hardware puts heavy restrictions on input size. To address this, hybrid transfer…

In recent years, an increasing attention has been paid to quantum heterostructures with tailored functionalities, such as heterojunctions and quantum matematerials, in which quantum dynamics of electrons can be described by the…

Familiar formulations of classical and quantum mechanics are shown to follow from a general theory of mechanics based on pure states with an intrinsic probability structure. This theory is developed to the stage where theorems from quantum…

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce thermodynamic and structural properties. The motivation is to allow application of classical strong coupling theories and molecular…