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Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…
Parameterized quantum circuits (PQCs) play an essential role in the application of variational quantum algorithms (VQAs) in noisy intermediate-scale quantum (NISQ) devices. The PQCs are a leading candidate to achieve a quantum advantage in…
The inherent noise in current Noisy Intermediate-Scale Quantum (NISQ) devices presents a major obstacle to the accurate implementation of quantum algorithms such as the Variational Quantum Eigensolver (VQE) for quantum chemistry…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantized Neural Networks (QNN) with extremely low-bitwidth data have proven promising in efficient storage and computation on edge devices. To further reduce the accuracy drop while increasing speedup, layer-wise mixed-precision…
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…
In recent years, Noisy Intermediate Scale Quantum (NISQ) computers have been widely used as a test bed for quantum dynamics. This work provides a new hardware-agnostic framework for modelling the Markovian noise and dynamics of quantum…
The still-maturing noisy intermediate-scale quantum (NISQ) technology faces strict limitations on the algorithms that can be implemented efficiently. In quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
As the advances in quantum hardware bring us into the noisy intermediate-scale quantum (NISQ) era, one possible task we can perform without quantum error correction using NISQ machines is the variational quantum eigensolver (VQE) due to its…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…
Variational quantum eigensolver (VQE) is promising to show quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially the physical noise on realistic…
Hybrid quantum-classical algorithms like the variational quantum eigensolver (VQE) show promise for quantum simulations on near-term quantum devices, but are often limited by complex objective functions and expensive optimization…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
Quantum systems are inherently open and susceptible to environmental noise, which can have both detrimental and beneficial effects on their dynamics. This phenomenon has been observed in bio-molecular systems, where noise enables novel…
Quantum networks (QNs) relying on free-space optical (FSO) quantum channels can support quantum applications in environments wherein establishing an optical fiber infrastructure is challenging and costly. However, FSO-based QNs require a…