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The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-term noisy quantum hardware. Contrary to variational quantum…
Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum machines. VQE aims to approximate the lowest eigenvalue of an exponentially sized matrix in polynomial time. It minimizes quantum resource…
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, ADAPT-VQE is sensitive to local…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Adaptive variational quantum algorithms arguably offer the best prospects for quantum advantage in the Noisy Intermediate-Scale Quantum era. Since the inception of the first such algorithm, the Adaptive Derivative-Assembled Problem-Tailored…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
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)…
The adaptive derivative-assembled problem-tailored variational quantum eigensolver (ADAPT-VQE) provides a promising approach for simulating highly correlated quantum systems on quantum devices, as it strikes a balance between hardware…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Quantum computing is an advanced area of computing that leverages the principles of quantum mechanics. Quantum computing holds the potential to revolutionize various fields by handling problems that are currently intractable for classical…
We present error mitigation (EM) techniques for noisy intermediate-scale quantum computers (QC) based on density matrix purification and perturbative corrections to the target energy. We incorporate this scheme into the variational quantum…
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…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…
The Variational Quantum Eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers. However, the circuit depth is expected to grow significantly with problem…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
Variational quantum eigensolvers (VQEs) are leading candidates to demonstrate near-term quantum advantage. Here, we conduct density-matrix simulations of leading gate-based VQEs for a range of molecules. We numerically quantify their level…