Related papers: Quantum chemistry based on classical mechanics ins…
The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work we report the…
Quantum computing holds promise across various fields, particularly with the advent of Noisy Intermediate-Scale Quantum (NISQ) devices, which can outperform classical supercomputers in specific tasks. However, challenges such as noise and…
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.…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
Executing large quantum circuits is not feasible using the currently available NISQ (noisy intermediate-scale quantum) devices. The high costs of using real quantum devices make it further challenging to research and develop quantum…
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Classical simulation is important because it sets a benchmark for quantum computer performance. Classical simulation is currently the only way to exercise larger numbers of qubits. To achieve larger simulations, sparse matrix processing is…
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this work, we present the first quantum simulation of conical…
Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
We present ScaffCC, a scalable compilation and analysis framework based on LLVM, which can be used for compiling quantum computing applications at the logical level. Drawing upon mature compiler technologies, we discuss similarities and…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
We introduce an algebra qCCS of pure quantum processes in which no classical data is involved, communications by moving quantum states physically are allowed, and computations is modeled by super-operators. An operational semantics of qCCS…
We present two algorithms, one quantum and one classical, for estimating partition functions of quantum spin Hamiltonians. The former is a DQC1 (Deterministic quantum computation with one clean qubit) algorithm, and the first such for…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
Quantum computing (QC) offers a new computing paradigm that has the potential to provide significant speedups over classical computing. Each additional qubit doubles the size of the computational state space available to a quantum…