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

Combining quantum computers with classical compute power has become a standard means for developing algorithms that are eventually supposed to beat any purely classical alternatives. While in-principle advantages for solution quality or…

Open quantum systems play a central role in contemporary nanoscale technologies, including molecular electronics, quantum heat engines, quantum computation and information processing. A major theoretical challenge is to construct dynamical…

In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…

Bone fractures are a leading cause of morbidity and disability worldwide, imposing significant clinical and economic burdens on healthcare systems. Traditional X ray interpretation is time consuming and error prone, while existing machine…

Any architecture for practical quantum computing must be scalable. An attractive approach is to create multiple cores, computing regions of fixed size that are well-spaced but interlinked with communication channels. This exploded…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…

A previously developed quantum reduced-order model is revised and applied, together with the domain decomposition, to develop the quantum element method (QEM), a methodology for fast and accurate simulation of quantum eigenvalue problems.…

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…

We construct a classical algorithm that designs quantum circuits for algorithmic quantum simulation of arbitrary qudit channels on fault-tolerant quantum computers within a pre-specified error tolerance with respect to diamond-norm…

Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…

The classical invariants of a Hamiltonian system are expected to be derivable from the respective quantum spectrum. In fact, semiclassical expressions relate periodic orbits with eigenfunctions and eigenenergies of classical chaotic…

We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…

Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

Using semiclassical methods, it is possible to construct very accurate approximations in the short wavelength limit of quantum dynamics that rely exclusively on classical dynamical input. For systems whose classical realization is strongly…

With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…

Neuroscientists face challenges in analyzing high-dimensional neural recording data of dense functional networks. Without ground-truth reference data, finding the best algorithm for recovering neurologically relevant networks remains an…

A recent method to certify the classical capacity of quantum communication channels is applied for general damping channels in finite dimension. The method compares the mutual information obtained by coding on the computational and a…

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…