Related papers: A qubit-ADAPT Implementation for H$_2$ Molecules u…
Recently, an adaptive variational algorithm termed Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Quantum Eigensolver (ADAPT-VQE) has been proposed by Grimsley et al. (Nat. Commun. 10, 3007) while the number of measurements…
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…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Quantum computing offers a scalable approach to solving the nuclear shell model, a highly complex and exponentially scaled many-body problem. This work presents a numerical simulation of the subspace search variational quantum eigensolver…
Designing quantum algorithms is a complex and counterintuitive task, making it an ideal candidate for AI-driven algorithm discovery. To this end, we employ the Hive, an AI platform for program synthesis, which utilises large language models…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
In order to answer the problem of Quantum Phase Estimation Algorithm been not suitable for NISQ devices, and allows one to outperform classical computers, Variational Quantum Algorithms (VQAs) were designed. Our subject of interest is the…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
A new basis adaptive algorithm for hybrid quantum-classical platforms is introduced to efficiently find the ground-state (gs) properties of quantum many-body systems. The method addresses limitations of many algorithms, such as Variational…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional…