Related papers: The advent of fully variational quantum eigensolve…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
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…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
Hybrid quantum-classical algorithms have been proposed as a potentially viable application of quantum computers. A particular example - the variational quantum eigensolver, or VQE - is designed to determine a global minimum in an energy…
We benchmark the accuracy of a variational quantum eigensolver based on a finite-depth quantum circuit encoding ground state of local Hamiltonians. We show that in gapped phases, the accuracy improves exponentially with the depth of the…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
The recent literature on near-term applications for quantum computers contains several examples of the applications of hybrid quantum/classical variational approaches. This methodology can be applied to a variety of optimization problems,…
The article contains an overview of authors achievements in development of alternative quantum-chemical approaches oriented towards revival of the classical tradition of qualitative chemical thinking instead of obtaining numerical results.…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
The variational quantum eigensolver (VQE), a type of variational quantum algorithm, is a hybrid quantum-classical algorithm to find the lowest-energy eigenstate of a particular Hamiltonian. We investigate ways to optimize the VQE solving…
State-of-the-art noisy digital quantum computers can only execute short-depth quantum circuits. Variational algorithms are a promising route to unlock the potential of noisy quantum computers since the depth of the corresponding circuits…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
Efficient ways to prepare fermionic ground states on quantum computers are in high demand and different techniques have been developed over the last years. Despite having a vast set of methods, it is still unclear which method performs well…
To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
Accurately solving the electronic structure problem through the variational quantum eigensolver (VQE) is hindered by the available quantum resources of current and near-term devices. One approach to relieving the circuit depth requirements…
Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…