Related papers: Ab initio multiplet plus cumulant approach for cor…
We propose an approach allowing the computation of currents and their correlations in interacting multiterminal mesoscopic systems involving quantum dots coupled to normal and/or superconducting leads. The formalism relies on the expression…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
Precise algorithms capable of providing controlled solutions in the presence of strong interactions are transforming the landscape of quantum many-body physics. Particularly exciting breakthroughs are enabling the computation of non-zero…
Cumulant mapping employs a statistical reconstruction of the whole by sampling its parts. The theory developed in this work formalises and extends ad hoc methods of `multi-fold' or `multi-dimensional' covariance mapping. Explicit formulae…
We derive analytical expressions for external fields of a relativistic bunch of charged particles with a circular and an elliptical cross section under different boundary conditions and interaction of the fields with an accelerator…
In contrast to interband excitons in undoped quantum wells, doped quantum wells do not display sharp resonances due to excitonic bound states. In these systems the effective Coulomb interaction between electrons and holes typically only…
Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of…
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
The collective response of a system is profoundly shaped by the interaction dynamics between its constituent elements. In physics, tailoring these interactions can enable the observation of unusual phenomena that are otherwise inaccessible…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
Computing correlation functions in strongly-interacting quantum systems is one of the most important challenges of modern condensed matter theory, due to their importance in the description of many physical observables. Simultaneously, this…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…
Multi-photon lasing has been realized in systems with strong nonlinear interactions between emitters and cavity modes, where single-photon processes are suppressed. Coherence between the internal states of a quantum emitter, or among…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
Microscopic models based on multilevel atoms are central to optimizing non-linear optical responses and the coherent control of light. These models are traditionally based on single-atom effects that are parametrically extrapolated to…
Mesoscopic fluctuations and correlations of the local density of states are studied near metal-insulator transitions in disordered interacting electronic systems. We show that the multifractal behavior of the local density of states…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…