相关论文: The FHI-aims Code: All-electron, ab initio materia…
We describe a solid state implementation of a quantum computer using ballistic single electrons as flying qubits in 1D nanowires. We show how to implement all the steps required for universal quantum computation: preparation of the initial…
Analog quantum simulators emulate complex many-body dynamics through native continuous-time evolution under hardware-defined interactions. Yet once a platform is specified, its interaction structure is largely fixed by the underlying…
In modern generative-AI workloads, matrix-vector/matrix-matrix multiplications (\emph{MatMul}) dominate the compute and energy cost. Achieving dramatic reductions in energy per token therefore requires a novel, specialized hardware that is…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
The anticipated applications of quantum computers span across science and industry, ranging from quantum chemistry and many-body physics to optimization, finance, and machine learning. Proposed quantum solutions in these areas typically…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
The particle-hole map (PHM) is a tool to visualize electronic excitations, based on representations in a canonical orbital transition space. Introduced as an alternative to the transition density matrix, the PHM has a simple probabilistic…
Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Classical sampling is based on acquiring signal amplitudes at specific points in time, with the minimal sampling rate dictated by the degrees of freedom in the signal. The samplers in this framework are controlled by a global clock that…
In the Kohn-Sham orbital basis imaginary-time path integral for electrons in a semiconductor nanoparticle has a mild Fermion sign problem and is amenable to evaluation by the standard stochastic methods. This is evidenced by the simulations…
Seismic waves bring information from the physical properties of the earth to the surface. Full waveform inversion (FWI) is a local optimization technique which tries to invert the recorded wave fields to the physical properties. An…
SMILEI is a collaborative, open-source, object-oriented (C++) particle-in-cell code. To benefit from the latest advances in high-performance computing (HPC), SMILEI is co-developed by both physicists and HPC experts. The code's structures,…
The full optimization of the design and operation of instruments whose functioning relies on the interaction of radiation with matter is a super-human task, given the large dimensionality of the space of possible choices for geometry,…
This report presents a practical approach to teaching quantum computing to Electrical Engineering & Computer Science (EECS) students through dedicated hands-on programming labs. The labs cover a diverse range of topics, encompassing…
Modern fuel cell technologies use Nafion as the material of choice for the proton exchange membrane (PEM) and as the binding material (ionomer), used to assemble the catalyst layers of the anode and cathode. These applications demand high…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
AI tools to support real world decision making must be able to build simulation models that inform their recommendations and render them interpretable. Tools that can automate aspects of modeling practice must complement human expertise,…