Related papers: Convergence of Body-Orders in Linear Atomic Cluste…
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this framework in the prediction of formation energies and atomic…
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom…
The evaluation of long-range potentials in periodic, many-body systems arises as a necessary step in the numerical modeling of a multitude of interesting physical problems. Direct evaluation of these potentials requires O(N^2) operations…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…
We study universal bosonic few-body systems within the framework of effective field theory at leading order (LO). We calculate binding energies of systems of up to six particles and the atom-dimer scattering length. Convergence to the limit…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derived. In this work, we present a parameterized representation…
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
Quantum many-body theory has witnessed tremendous progress in various fields, ranging from atomic and solid-state physics to quantum chemistry and nuclear structure. Due to the inherent computational burden linked to the ab initio treatment…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for these…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…
The structure of the three-body Borromean nucleus 6He is approximated by a two-body di-neutron cluster model. The binding energy of the 2n-\alpha system is determined to obtain a correct description of the 2n-\alpha coordinate, as given by…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
A new method is introduced to study three-body clusters. Triangular configurations with ${\cal D}_{3h}$ point-group symmetry are analyzed. The spectrum, transition form factors and $B(E\lambda)$ values of $^{12}$C are investigated. It is…
Designing small-sized \emph{coresets}, which approximately preserve the costs of the solutions for large datasets, has been an important research direction for the past decade. We consider coreset construction for a variety of general…