Related papers: Assessment of the GW approximation using Hubbard c…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order…
Kernel approximation with exponentials is useful in many problems with convolution quadrature and particle interactions such as integral-differential equations, molecular dynamics and machine learning. This paper proposes a weighted…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
The fate of spin-charge separation beyond the low energy remains elusive up to now. Here we develop a microscopic theory of the correlation functions using the strong coupling expansion of the Hubbard model and demonstrate its validity down…
A generalized version of the rotating-wave approximation for the single-mode spin-boson Hamiltonian is presented. It is shown that performing a simple change of basis prior to eliminating the off-resonant terms results in a significantly…
We present a system composed of two flux qubits and a transmission-line resonator. Instead of using the rotating wave approximation (RWA), we analyse the system by the adiabatical approximation methods under two opposite extreme conditions.…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We assess the probability of resonances between sufficiently distant states in a combinatorial graph serving as the configuration space of an N-particle disordered quantum system. This includes the cases where the transition "shuffles" the…
We present a theory of the dynamical two-particle response function in the Hubbard model based on the time-dependent Gutzwiller approximation. The results are in excellent agreement with exact diagonalization on small clusters and give…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models…
We considered a long-range Ising model under Glauber dynamics and calculated the difference from the mean-field approximation in a finite-size system using perturbation theory. To deal with the BBGKY hierarchy, we assumed that certain types…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…