Related papers: Elucidating Many-Body Effects in Molecular Core Sp…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
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…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
The DCA$^+$ algortihm was recently introduced to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. Here we extend the DCA$^+$ algorithm to the…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing a representative example on the driven similarity renormalization group (DSRG). Starting from the least approximate method…
Background: Near-barrier fusion can be strongly affected by the coupling between relative motion and internal degrees of freedom of the collision partners. The time-dependent Hartree-Fock (TDHF) theory and the coupled-channels (CC) method…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
Recent progress in the realm of noisy, intermediate scale quantum (NISQ) devices represents an exciting opportunity for many-body physics, by introducing new laboratory platforms with unprecedented control and measurement capabilities. We…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…