Related papers: Combined cluster and atomic displacement expansion…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
We formulate a general setting for the cluster expansion method and we discuss sufficient criteria for its convergence. We apply the results to systems of classical and quantum particles with stable interactions.
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behaviour of a coupled cluster wavefunction representation…
We compare the different convergence criteria available for cluster expansions of polymer gases subjected to hard-core exclusions, with emphasis on polymers defined as finite subsets of a countable set (e.g. contour expansions and more…
We review the basics of the coupled-cluster expansion formalism for numerical solutions of the many-body problem, and we outline the principles of an approach directed towards an adequate inclusion of continuum effects in the associated…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
Linked cluster expansions provide a useful tool for both analytical and numerical investigations of lattice field theories. The expansion parameter(s) being the interaction strength(s) fields at neighboured lattice sites are coupled, they…
The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…
We use the galaxy cluster X-ray temperature distribution function to constrain the amplitude of the power spectrum of density inhomogeneities on the scale corresponding to clusters. We carry out the analysis for critical density universes,…
Theoretical studies on the geometry, electronic structure and spin multiplicity of Sc, Ti and V doped Na$_n$ (n = 4, 5, 6) clusters have been carried out within a gradient corrected density functional approach. Two complementary approaches…
Thermally activated magnetization decay is studied in ensembles of clusters of interacting dipolar moments by applying the master-equation formalism, as a model of thermal relaxation in systems of interacting single-domain ferromagnetic…
In this paper an asymptotic homogenization method for the analysis of composite materials with periodic microstructure in presence of thermodiffusion is described. Appropriate down-scaling relations correlating the microscopic fields to the…
In this study, we assess the effectiveness and robustness of the recently proposed $T'$-expansion scheme for expanding the equation of state of strongly interacting matter to finite density, by comparing its performance relative to the…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
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…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
In this paper I discuss how to consistently incorporate higher-order corrections to the bubble-nucleation rate at finite temperature. Doing so I examine the merits of different approaches, with the goal of reducing uncertainties for…
The isothermal compression of a dilute nucleonic gas invoking cluster degrees of freedom is studied in an equilibrium statistical model; this clusterized system is found to be more stable than the pure nucleonic system. The equation of…
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling…
The evaluation of the sub-saturation nuclear equation of state at finite temperature requires a proper state counting of the internal partition sum of nuclei which are immersed in the background of their continuum states. This classical…