Related papers: Nuclear-electronic orbital second-order coupled cl…
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…
Optical responses in an excitonic insulating (EI) system with strong electron correlation are studied. We adopt the two-orbital Hubbard model with a finite energy difference between the two orbitals where the spin state degree of freedom…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Aims: To calculate transition rates from ground and excited states in neutral oxygen atoms due to electron collisions for non-LTE modelling of oxygen in late-type stellar atmospheres, thus enabling reliable interpretation of oxygen lines in…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
We have investigated the dynamics of the electron-nuclei coupled system in quantum dots. The bunching of results of the electron spin measurements and the revival in the conditional probabilities are salient features of the nuclear spin…
We propose an optimal entanglement concentration protocol (ECP) for nonlocal N-electron systems in a partially entangled pure state, resorting to charge detection and the projection measurement on an additional electron. For each nonlocal…
Phase Resolved Optical Emission Spectroscopy (PROES) measurements combined with 1d3v Particle-in-Cell/Monte Carlo Collision (PIC/MCC) simulations are performed to investigate the excitation dynamics in low-pressure capacitively coupled…
Optically accessible solid state defect spins serve as a primary platform for quantum information processing, where precise control of the electron spin and ancillary nuclear spins is essential for operation. Using the nitrogen-vacancy (NV)…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
Recently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method is used to compute excited states. We…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
Methods for achieving quantum control and detection of individual nuclear spins by single electrons of solid-state defects play a central role for quantum information processing and nano-scale nuclear magnetic resonance (NMR). However, with…
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the…
Nuclear excitation induced by lasers holds broad application prospects in precision metrology and nuclear energy, such as nuclear batteries and nuclear clocks. In the present work, the nuclear excitation via inelastic electron scattering…
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard-Holstein model allow us to assess…
We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step,…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…