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We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
Quantum variational optimization has been posed as an alternative to solve optimization problems faster and at a larger scale than what classical methods allow. In this paper we study systematically the role of entanglement, the structure…
The chemistry community has long sought the exact relationship between the conventional and the unitary coupled cluster ansatz for a single-reference system, especially given the interest in performing quantum chemistry on quantum…
In this work, we explored and experimented with new forms of parameterized quantum circuits to be used as variational ansatzes for solving the bosonic and supersymmetric $SU(2)$ matrix models at different couplings using the Variational…
Designing compact and accurate circuits for the variational quantum eigensolver (VQE) is a central challenge in near-term quantum chemistry. Existing adaptive methods such as ADAPT-VQE design circuits by iteratively selecting operators from…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
Variational Quantum Algorithms (VQAs), such as the Variational Quantum Eigensolver (VQE) and the Quantum Approximate Optimization Algorithm (QAOA), are widely studied as candidates for near-term quantum advantage. Recent work has shown that…
Quantum simulation, one of the most promising applications of a quantum computer, is currently being explored intensely using the variational quantum eigensolver. The feasibility and performance of this algorithm depend critically on the…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
The Variational Quantum Eigensolver (VQE) is widely regarded as a promising algorithm for calculating ground states of quantum systems that are intractable for classical computers. This promise is typically motivated by the hope of…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
The extent to which quantum computers can simulate physical phenomena and solve the partial differential equations (PDEs) that govern them remains a central open question. In this work, one of the most fundamental PDEs is addressed: the…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
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…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…