Related papers: Quantum-based Molecular Dynamics Simulations Using…
We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and…
Tensor processing is the cornerstone of modern technological advancements, powering critical applications in data analytics and artificial intelligence. While optical computing offers exceptional advantages in bandwidth, parallelism, and…
Quantum circuit simulation provides the foundation for the development of quantum algorithms and the verification of quantum supremacy. Among the various methods for quantum circuit simulation, tensor network contraction has been increasing…
For efficient use of Massive MIMO systems, fast and accurate channel estimation is very important. But the Large-scale antenna array presence requires high pilot overhead for high accuracy of estimation. Also, when used with software-based…
NVIDIA Tensor Core is a mixed-precision matrix-matrix multiplication and addition computing unit, where the theoretical peak performance is more than 300 TFlop/s on NVIDIA A100 GPU. NVIDIA provides WMMA API for using Tensor Cores in custom…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
Numerical annealing and renormalization group have conceived various successful approaches to study the thermodynamics of strongly-correlated systems where perturbation or expansion theories fail to work. As the process of lowering the…
The exploration of hybrid quantum-classical algorithms and programming models on noisy near-term quantum hardware has begun. As hybrid programs scale towards classical intractability, validation and benchmarking are critical to…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
The numerical simulation of quantum circuits is an indispensable tool for development, verification and validation of hybrid quantum-classical algorithms on near-term quantum co-processors. The emergence of exascale high-performance…
Tensor computations present significant performance challenges that impact a wide spectrum of applications ranging from machine learning, healthcare analytics, social network analysis, data mining to quantum chemistry and signal processing.…
Quantum algorithms reformulate computational problems as quantum evolutions in a large Hilbert space. Most quantum algorithms assume that the time-evolution is perfectly unitary and that the full Hilbert space is available. However, in…
Tensor networks establish an adaptable framework for the emulation of quantum circuits. By partitioning exponentially large registers and gates into smaller tensors, this unlocks fast transformations through tensor algebra, and grants fine…
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
We present TensorCircuit-NG, a next-generation quantum software platform designed to bridge the gap between quantum physics, artificial intelligence, and high-performance computing. Moving beyond the scope of traditional circuit simulators,…