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We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Noisy and Intermediate-Scale Quantum, or NISQ, processors are sensitive to noise, prone to quantum decoherence, and are not yet capable of continuous quantum error correction for fault-tolerant quantum computation. Hence, quantum algorithms…
Quantum computers have the potential to help solve a range of physics and chemistry problems, but noise in quantum hardware currently limits our ability to obtain accurate results from the execution of quantum-simulation algorithms. Various…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
Quantum computers face inherent scaling challenges, a fact that necessitates investigation of distributed quantum computing systems, whereby scaling is achieved through interconnection of smaller quantum processing units. However,…
Rapid progress in developing near- and long-term quantum algorithms for quantum chemistry has provided us with an impetus to move beyond traditional approaches and explore new ways to apply quantum computing to electronic structure…
Quantum power flow (QPF) provides inspiring directions for tackling power flow's computational burdens leveraging quantum computing. However, existing QPF methods are mainly based on noise-sensitive quantum algorithms, whose practical…
Quantum computing is performed on Noisy Intermediate-Scale Quantum (NISQ) hardware in the short term. Only small circuits can be executed reliably on a quantum machine due to the unavoidable noisy quantum operations on NISQ devices, leading…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
Noisy Intermediate-Scale Quantum (NISQ) algorithms require novel paradigms of error mitigation. To obtain noise-robust quantum computers, each logical qubit is equipped with hundreds or thousands of physical qubits. However, it is not…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Noisy intermediate-scale quantum (NISQ) computers have gate errors and decoherence, limiting the depth of circuits that can be implemented on them. A strategy for NISQ algorithms is to reduce the circuit depth at the expense of increasing…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
The rapid development of noisy intermediate-scale quantum (NISQ) devices has raised the question of whether or not these devices will find commercial use. Unfortunately, a major shortcoming of many proposed NISQ-amenable algorithms, such as…
Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…