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The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for preparing ground states in the current era of noisy devices. The classical component of the algorithm requires a large number of measurements on…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
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…
The objective to be minimized in the variational quantum eigensolver (VQE) has a restricted form, which allows a specialized sequential minimal optimization (SMO) that requires only a few observations in each iteration. However, the SMO…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
In the field of quantum chemistry, the variational quantum eigensolver (VQE) has emerged as a highly promising approach to determine molecular energies and properties within the noisy intermediate-scale quantum (NISQ) era. The central…
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…
Variational quantum approaches have shown great promise in finding near-optimal solutions to computationally challenging tasks. Nonetheless, enforcing constraints in a disciplined fashion has been largely unexplored. To address this gap,…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) hold the potential to outperform classical computing for simulating many-body quantum systems. However, practical implementations on current quantum processing units…
The Variational Quantum Eigensolver (VQE) is a key algorithm for near-term quantum computers, yet its performance is often limited by the classical optimization of circuit parameters. We propose using the velocity Verlet algorithm, inspired…
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…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
We propose an ansatz quantum circuit for the variational quantum eigensolver (VQE), suitable for exploring the phase structure of the multi-flavor Schwinger model in the presence of a chemical potential. Our ansatz is capable of…
We perform a systematic investigation of variational forms (wave function Ans\"atze), to determine the ground state energies and properties of two-dimensional model fermionic systems on triangular lattices (with and without periodic…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
The number of measurements demanded by hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) is prohibitively high for many problems of practical value. For such problems, realizing quantum advantage will…
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…