Related papers: Multilayer atomic cluster expansion for semi-local…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
The inclusion of long-range electrostatics in atomistic machine learning (ML) is receiving increasing attention for achieving quantum-mechanical accuracy in predicting a wide range of molecular and material properties. However, there is…
Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
We demonstrate that numerical linked cluster expansions (NLCE) yield a powerful approach to calculate time-dependent correlation functions for quantum many-body systems in one dimension. As a paradigmatic example, we study the dynamics of…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
The general form of the electrostatic potential around an arbitrarily charged colloid at an interface between a dielectric and a screening phase (such as air and water, respectively) is analyzed in terms of a multipole expansion. The…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…