Related papers: High Performance Quantum Emulation for Chemistry A…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Device-aware quantum simulation increasingly requires HPC-scale accelerators, yet secure supercomputers expose batch-scheduled execution environments rather than the interactive, backend-oriented interfaces expected by quantum software. The…
We introduce PennyLane's Lightning suite, a collection of high-performance state-vector simulators targeting CPU, GPU, and HPC-native architectures and workloads. Quantum applications such as QAOA, VQE, and synthetic workloads are…
The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of…
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…
Simulating molecular systems on quantum processors has the potential to surpass classical methods in computational resource efficiency. The limited qubit connectivity, small processor size, and short coherence times of near-term quantum…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
A state vector-based quantum circuit simulation can provide accurate results for the development and validation of quantum computing algorithms, without being affected by noise interference. However, existing quantum circuit simulators have…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
In this paper we describe, implement, and test the performance of distributed memory simulations of quantum circuits on the MSU Laconia Top500 supercomputer. Using OpenMP and MPI hybrid parallelization, we first use a distributed…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
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…
We develop a high-performance tensor-based simulator for random quantum circuits(RQCs) on the new Sunway supercomputer. Our major innovations include: (1) a near-optimal slicing scheme, and a path-optimization strategy that considers both…
The required precision to perform quantum simulations beyond the capabilities of classical computers imposes major experimental and theoretical challenges. The key to solving these issues are precise means of characterizing analog quantum…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…