Related papers: Resource Efficient Chemistry on Quantum Computers …
Simulating molecular systems on quantum processors has the potential to surpass classical methods in computational resource efficiency. The limited qubit connectivity, small processor size, and short coherence times of near-term quantum…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
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…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
In this study, we employ the variational quantum eigensolver algorithm with a multireference unitary coupled cluster ansatz to report the ground state energy of the BeH2 molecule in a geometry where strong correlation effects are…
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.…
The accelerated progress in manufacturing noisy intermediate-scale quantum (NISQ) computing hardware has opened the possibility of exploring its application in transforming approaches to solving computationally challenging problems. The…
As quantum computing approaches its first commercial implementations, quantum simulation emerges as a potentially ground-breaking technology for several domains, including Biology and Chemistry. However, taking advantage of quantum…
This Thesis delves into the development and implementation of quantum algorithms using the digital-analog quantum computing (DAQC) paradigm. It provides a comparative analysis of the performance of DAQC versus traditional digital…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
The unitary coupled cluster (UCC) ansatz is a promising tool for achieving high-precision results using the variational quantum eigensolver (VQE) algorithm in the NISQ era. However, results on quantum hardware are thus far very limited and…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…