Related papers: Scaling Up Electronic Structure Calculations on Qu…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
Recent investigations have demonstrated that multi-phonon scattering processes substantially influence the thermal conductivity of materials, posing significant computational challenges for classical simulations as the complexity of phonon…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
Variational quantum algorithms (VQAs) are leading strategies to reach practical utilities of near-term quantum devices. However, the no-cloning theorem in quantum mechanics precludes standard backpropagation, leading to prohibitive quantum…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations.…
We explore the industrial and scientific applicability of the VQE-LSTM framework by integrating meta-learning with GPU accelerated quantum simulation using NVIDIA's CUDA-Q (CUDAQ) platform. This work demonstrates how an LSTM-FC…
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have extended our implementations of the PNO++…
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The variational quantum eigensolver is a promising way to solve the Schr\"odinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wavefunction ansatz. Compared to physically…
We simulate a long-range extended Ising model in one dimension using a hybrid quantum algorithm, namely Variational Quantum Eigensolver (VQE). In this quantum simulation, we investigate how quantum resources scale with system size and…
Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry, yet the very steep $\propto N^{12}$ CPU time scaling…
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one…