Related papers: Near- and long-term quantum algorithmic approaches…
We experimentally obtained a direct image of the nuclear wave functions of {H_2}^+ by dissociating the molecule via electron attachment and determining the vibrational state using the COLTRIMS technique. Our experiment visualizes the nodal…
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…
Mathematical models of quantum computers such as a multidimensional quantum Turing machine and quantum circuits are described and its relations with lattice spin models are discussed. One of the main open problems one has to solve if one…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
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…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
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…
With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Implementing variational quantum algorithms with noisy intermediate-scale quantum machines of up to a hundred qubits is nowadays considered as one of the most promising routes towards achieving a quantum practical advantage. In multiqubit…
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…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
Quantum algorithms have been developed for efficiently solving linear algebra tasks. However, they generally require deep circuits and hence universal fault-tolerant quantum computers. In this work, we propose variational algorithms for…
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)…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…