Related papers: Multilayer atomic cluster expansion for semi-local…
For a multipart quantum system, a locally maximally entangled (LME) state is one where each elementary subsystem is maximally entangled with its complement. This paper is a sequel to arXiv:1708.01645, which gives necessary and sufficient…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
We present a sufficient criterion for the emergence of cluster phases in an ensemble of interacting classical particles with repulsive two-body interactions. Through a zero-temperature analysis in the low density region we determine the…
We develop a novel cluster expansion for finite-spin lattice systems subject to multi-body quantum -- and, in particular, classical -- interactions. Our approach is based on the use of ``decoupling parameters", advocated by Park [34], which…
Nuclear Lattice Effective Field Theory is a new many-body approach that is firmly rooted in the symmetries of QCD. In particular, it allows for truly ab initio calculations of nuclear structure and reactions. In this talk, I focus on the…
We explore the collective electromagnetic response in atomic clusters of various sizes and geometries. Our aim is to understand, and hence to control, their dielectric response, based on a fully quantum-mechanical description which captures…
Cluster expansions for the exponential of local operators are constructed using tensor networks. In contrast to other approaches, the cluster expansion does not break any spatial or internal symmetries and exhibits a very favourable…
Recently, a new generation of nuclear forces has been developed in the framework of chiral EFT. An important feature of these potentials is a novel semi-local regularization approach that combines the advantages of a local regulator for…
Dynamical linked cluster expansions are linked cluster expansions with hopping parameter terms endowed with their own dynamics. This amounts to a generalization from 2-point to point-link-point interactions. We develop an associated graph…
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…
A monomer-dimer model with a short-range attractive interaction favoring colinear dimers is considered on the lattice $\mathbb{Z}^2$. Although our choice of the chemical potentials results in more horizontal than vertical dimers, the…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
A previously derived semi-microscopic analysis based on the Double Folding Model, for alpha-particle elastic scattering on A~100 nuclei at energies below 32 MeV, is extended to medium mass A ~ 50-120 nuclei and energies from ~13 to 50 MeV.…
The emergent integrability in a many-body localized (MBL) system can be well characterized by the existence of the complete set of local integrals of motion (LIOMs). Such exactly conserved and exponentially localized operators are often…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Ensemble inequivalence has been previously displayed only for long-range interacting systems with non-extensive energy. In order to perform the thermodynamic limit, such systems require an unphysical, so-called, Kac rescaling of the…
Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…
We consider the interaction of electromagnetic radiation of arbitrary polarization with multi-level atoms in a self-consistent manner, taking into account both spatial and temporal dependencies of local fields. This is done by numerically…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…