Related papers: Local self-interaction correction method with a si…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
In the first part of the thesis we consider the constraints of causality and unitarity for particles interacting via strictly finite-range interactions. We generalize Wigner's causality bound to the case of non-vanishing partial-wave…
We consider a large class of interacting particle systems in 1D described by an energy whose interaction potential is singular and non-local. This class covers Riesz gases (in particular, log gases) and applications to plasticity and…
Non-gravitational interactions between dark matter particles with strong scattering, but relatively small annihilation and dissipation, has been proposed to match various observables on cluster and group scales. In this paper, we present…
We derive chiral Ward identities for lattice QCD with Wilson quarks and $N_\mathrm{f} \geq 3$ flavours, on small lattices with Schr\"odinger functional boundary conditions and vanishingly small quark masses. These identities relate the…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
A quantitative understanding of aggregation mechanisms leading to the formation of inorganic nanoparticles (NPs) and protein composites in aqueous media is of paramount interest for colloid chemistry. In particular, the interactions between…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
A good quality scaling of the cluster size distributions is obtained for the Lattice Gas Model using the Fisher's ansatz for the scaling function. This scaling identifies a pseudo-critical line in the phase diagram of the model that spans…
The paper proposes a physically consistent numerical discretization approach for simulating viscous compressible multicomponent flows. It has two main contributions. First, a contact discontinuity (and material interface) detector is…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
Small cells have been identified as an effective solution for coping with the important traffic increase that is expected in the coming years. But this solution is accompanied by additional interference that needs to be mitigated. The…
The observed surface densities of dark matter halos are known to follow a simple scaling law, ranging from dwarf galaxies to galaxy clusters, with a weak dependence on their virial mass. Here we point out that this can not only be used to…
A one-dimensional diagonal tight binding electronic system with correlated disorder is investigated. The correlation of the random potential is exponentially decaying with distance and its correlation length diverges as the concentration of…
This paper tackles the sensing-communication trade-off in integrated sensing and communication (ISAC)-empowered subnetworks for mono-static target localization. We propose a low-complexity iterative node selection algorithm that exploits…
We consider periodic homogenization of nonlinearly elastic composite materials. Under suitable assumptions on the stored energy function (frame indifference; minimality, non-degeneracy and smoothness at identity; $p\geq d$-growth from…