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We develop a generic method in Liouville space to describe the dissipative dynamics of coherent interacting quantum dots with adiabatic time dependence beyond linear response. We show how the adiabatic response can be related to effective…
Aromatic $\pi$-stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge transport in organic semiconductors. Controlling the geometry…
Based on primitive model computer simulations with explicit microions, we calculate the effective interactions in a binary mixture of charged colloids with species $A$ and $B$ for different size and charge ratios. An optimal pairwise…
We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Moeller-Plesset perturbation theory can be fully determined from a functional of the Hartree-Fock density.…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
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…
In this paper, we propose a suboptimal and reduced-order Model Predictive Control (MPC) architecture for discrete-time feedback-interconnected systems. The numerical MPC solver: (i) acts suboptimally, performing only a finite number of…
We are considering the interplay between several non-magnetic impurities in the spin-1/2 Heisenberg antiferromagnet in chains, ladders and planes by introducing static vacancies in numerical quantum Monte Carlo simulations. The effective…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
The accurate simulation of additional interactions at the ATLAS experiment for the analysis of proton-proton collisions delivered by the Large Hadron Collider presents a significant challenge to the computing resources. During the LHC Run…
The effects of cluster correlations have been studied in the $^{12}$C + $^{12}$C reaction at 50 MeV/nucleon, using three AMD models, the AMD (AMD/D) without any additional cluster correlations, AMD/D-COALS with nucleon correlations based on…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
We present two multistate ring polymer instanton (RPI) formulations, both obtained from an exact path integral representation of the quantum canonical partition function for multistate systems. The two RPIs differ in their treatment of the…
Interfacial properties of colloid--polymer mixtures are examined within an effective one--component representation, where the polymer degrees of freedom are traced out, leaving a fluid of colloidal particles interacting via polymer--induced…
The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…
Interlayer excitons (IXs) in hetero-bilayers of transition metal dichalcogenides (TMDs) represent an exciting emergent class of long-lived dipolar composite bosons in an atomically thin, near-ideal two-dimensional (2D) system. The…