Related papers: Quantum chemistry beyond Born-Oppenheimer approxim…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Modeling non-Hermitian Hamiltonians is increasingly important in classical and quantum domains, especially when studying open systems, $PT$ symmetry, and resonances. However, the quantum simulation of these models has been limited by the…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
We propose a hybrid quantum-classical algorithm for approximating the ground state and ground state energy of a Hamiltonian. Once the Ansatz has been decided, the quantum part of the algorithm involves the calculation of two overlap…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
A projective measurement of energy (PME) on a quantum system is a quantum measurement, determined by the Hamiltonian of the system. PME protocols exist when the Hamiltonian is given in advance. Unknown Hamiltonians can be identified by…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
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 computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
We develop an hybrid quantum-classical algorithm to solve an optimal population transfer problem for a molecule subject to a laser pulse. The evolution of the molecular wavefunction under the laser pulse is simulated on a quantum computer,…
Nuclear magnetic resonance techniques are used to realize a quantum algorithm experimentally. The algorithm allows a simple NMR quantum computer to determine global properties of an unknown function requiring fewer function ``calls'' than…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…