Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
Photocatalysis in atomically thin semiconductors is often limited by rapid electron-hole recombination, making it difficult to translate favorable band structures into efficient chemical function. Here we propose symmetry-defined periodic…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
We consider one-dimensional tubes containing bosonic polar molecules. The long-range dipole-dipole interactions act both within a single tube and between different tubes. We consider arbitrary values of the externally aligned dipole moments…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as…
We present a new simulation method to calculate the free energy and the chemical potential of hard particle systems. The method relies on the introduction of a parameter dependent potential to smoothly transform between the hard particle…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We derive a microscopic optical potential for intermediate energies using ab initio translationally invariant nonlocal one-body nuclear densities computed within the no-core shell model (NCSM) approach utilizing two- and three-nucleon…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
The main properties and methods of describing dipolar and spinor atomic systems, composed of bosonic atoms or molecules, are reviewed. The general approach for the correct treatment of Bose-condensed atomic systems with nonlocal interaction…
We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-component atomic mean-field (X2CAMF) Hamiltonian in combination with…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We present a technique for the dissipative preparation of highly entangled multiparticle states of atoms coupled to common oscillator modes. By combining local spontaneous emission with coherent couplings we engineer many-body dissipation…
We propose a mechanism to realize high-yield molecular formation from ultracold atoms. Atom pairs are continuously excited by a laser, and a collective decay into the molecular ground state is induced by a coupling to a lossy cavity mode.…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
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…
We apply the Charge Simulation Method (CSM) in order to compute the logarithmic capacity of compact sets consisting of (infinitely) many "small" components. This application allows to use just a single charge point for each component. The…
Chiroptical responses in atomic systems are usually weak, as they arise from the interference between electric- and much weaker magnetic-dipole transitions. We show that atoms arranged in chiral geometries can instead exhibit a strong…