Related papers: Digital quantum simulation of molecular vibrations

When a probe qubit is coupled to a quantum register that represents a physical system, the probe qubit will exhibit a dynamical response only when it is resonant with a transition in the system. Using this principle, we propose a quantum…

We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…

While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…

Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…

Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…

It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…

Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…

Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its…

The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…

Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…

Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…

Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…

Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…

As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…