Related papers: QED-SCF, MCSCF and Coupled-cluster Methods in Quan…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Land\'e $g$-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF).…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for these…
These lecture notes provide an introduction to quantum cluster methods for strongly correlated systems. Cluster Perturbation Theory (CPT), the Variational Cluster Approximation (VCA) and Cellular Dynamical Mean Field Theory (CDMFT) are…
The many-body dispersion (MBD) framework is a successful approach for modeling the long-range electronic correlation energy and optical response of systems with thousands of atoms. Inspired by field theory, here we develop a…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We give an exposure to diagrammatic techniques in waveguide QED systems. A particular emphasis is placed on the systems with delayed coherent quantum feedback. Specifically, we show that the $N$-photon scattering matrices in single-qubit…
Quantum cluster approaches offer new perspectives to study the complexities of macroscopic correlated fermion systems. These approaches can be understood as generalized mean-field theories. Quantum cluster approaches are non-perturbative…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Circuit Quantum Electrodynamics (cQED), the study of the interaction between superconducting circuits behaving as artificial atoms and 1-dimensional transmission-line resonators, has shown much promise for quantum information processing…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
Waveguide QED with cold atoms provides a potent platform for the study of non-equilibrium, many-body, and open-system quantum dynamics. Even with weak coupling and strong photon loss, the collective enhancement of light-atom interactions…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…