Related papers: Multilayer atomic cluster expansion for semi-local…
In order to construct a dielectric analog of spaser, we study theoretically and experimentally several configurations of cluster-based unit cells for an all-dielectric metasurface characterized by resonant conditions of the trapped mode…
We examine the favoured cluster structures for two new potentials, which both behave as monatomic model glass-formers in bulk. We find that the oscillations in the interatomic potential lead to global minima that are non-compact…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…
Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…
It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…
Cluster expansion (CE) is effective in modeling the stability of metallic alloys, but sometimes cluster expansions fail. Failures are often attributed to atomic relaxation in the DFT-calculated data, but there is no metric for quantifying…
In vehicle-to-infrastructure (V2I) networks, a cluster of multi-antenna access points (APs) can collaboratively conduct transmitter beamforming to provide data services (e.g., eMBB or URLLC). The collaboration between APs effectively forms…
We introduce a numerical linked cluster expansion for square-lattice models whose building block is an L-shape cluster. For the spin-1/2 models studied in this work, we find that this expansion exhibits a similar or better convergence of…
The complete $O(\alpha^2)$ correction to the long range interaction between neutral closed shell atoms is obtained, the relation to the asymptotic expansion of the known short range interaction at the atomic scale is presented and a general…
The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…
We extend Mode-Coupling Theory (MCT) to inhomogeneous situations, relevant for supercooled liquid in pores, close to a surface, or in an external field. We compute the response of the dynamical structure factor to a static inhomogeneous…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…