相关论文: Solving an Industrially Relevant Quantum Chemistry…
Optimizing over separable quantum objects is challenging for two key reasons: determining separability is NP-hard, and the dimensionality of the problem grows exponentially with the number of qubits. We address both challenges by…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
This thesis focuses on the experimental creation and detection of a variety of quantum correlations using nuclear magnetic resonance hardware. Quantum entanglement, being most common and counter-intuitive, is one of the main type considered…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
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…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
Quantum chemistry is a near-term application for quantum computers. This application may be facilitated by variational quantum-classical algorithms (VQCAs), although a concern for VQCAs is the large number of measurements needed for…
Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This is particularly challenging for quantum chemistry…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
We present a quantum algorithm for finding the minimum of a function based on multistep quantum computation and apply it for optimization problems with continuous variables, in which the variables of the problem are discretized to form the…
Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…
Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity qubits and short coherence times. To overcome these…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Variational quantum algorithms are considered one of the most promising methods for obtaining near-term quantum advantages; however, most of these algorithms are only expressed in the conventional quantum circuit scheme. The roadblock to…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
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…
The Variational Quantum Eigensolver (VQE) algorithm has been developed to target near term Noisy Intermediate Scale Quantum (NISQ) computers as a method to find the eigenvalues of Hamiltonians. Unlike fully quantum algorithms such as…