Related papers: Multilayer atomic cluster expansion for semi-local…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
For alloy thermodynamics, we obtain unique, physical effective cluster interactions (ECI) from truncated cluster expansions (CE) via subspace-projection from a complete configurational Hilbert space; structures form a (sub)space spanned by…
Linked cluster expansions provide a useful tool both for analytical and numerical investigations of lattice field theories. The expansion parameter is the interaction strength fields at neighboured lattice sites are coupled. They result…
We investigated the structures on scales beyond the typical clusters of galaxies. These structures are crucial to understand the cosmic gravitational clustering in the pre-virialized stage, or quasilinear r\`egime. Based on the…
In the study of optical properties of large atomic system, a weak laser driving is often assumed to simplify the system dynamics by linearly coupled equations. Here, we investigate the light scattering properties of atomic ensembles beyond…
An analytical model for homogenization of Metamaterials (MM) with interacting Metaatoms (MA) is developed based on multipole approach for bulk media. The interaction is assumed to be near field type. i.e. no retardation in lateral direction…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
We show that cluster expansions (CE), previously used to model solid-state materials with binary or ternary configurational disorder, can be extended to the protein design problem. We present a generalized CE framework, in which properties…
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We develop the cluster expansion for the multidimensional multiscaled contours defined by three of us. These contours are suitable for long-range Ising models with interaction $J_{xy}=J(|x-y|)= J/|x-y|^\alpha$, $J>0$, and $\alpha>d$. As an…
The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…
Anisotropy at the level of the inter-particle interaction provides the particles with specific instructions for the self-assembly of target structures. The ability to synthesize non-spherical colloids, together with the possibility of…
Recent studies [Sci Rep 12, 11256 (2022)] on laser interaction (wavelength 800~nm, intensity $>10^{16}\, \Wcmcm$) with deuterium nano-cluster in an ambient magnetic field ($B_0$) demonstrate that collisionless absorption of laser occurs in…
Nano-plasmas produced, e.g. in clusters after short-pulse laser irradiation, can show collective excitations as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We study the non-equilibrium dynamics of cold atoms held in an optical lattice potential. The expansion of an initially confined atom cloud occurs in two phases: an initial quadratic expansion followed by a ballistic behaviour at long…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter. To this end, the averaging of…