Related papers: Atomic Cluster Expansion without Self-Interaction
In recent years we have witnessed a growing interest in various non-equilibrium systems described in terms of stochastic non-linear field theories. In some of those systems like the KPZ and related models, the interesting behavior is in the…
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 report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We review some recent progress on applications of Cluster Expansions. We focus on a system of classical particles living in a continuous medium and interacting via a stable and tempered pair potential. We review the cluster expansion in…
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…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Atomic Bose-Einstein condensates (BECs) can be viewed as macroscopic objects where atoms form correlated atom clusters to all orders. Therefore, the presence of a BEC makes the direct use of the cluster-expansion approach --- lucrative e.g.…
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work, we introduce FieldMACE, an extension…
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…
We propose an algorithm to obtain numerically approximate solutions of the direct Ising problem, that is, to compute the free energy and the equilibrium observables of spin systems with arbitrary two-spin interactions. To this purpose we…
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…
This paper presents a new approach to non-parametric cluster analysis called Adaptive Weights Clustering (AWC). The idea is to identify the clustering structure by checking at different points and for different scales on departure from…
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to accelerate the modelling of PCMs, and yet it remains…
We introduce a generic scheme to perform non-perturbative linked cluster expansions in long-range ordered quantum phases. Clusters are considered to be surrounded by an ordered reference state leading to effective edge-fields in the exact…
We realize the treatment of bound and continuum nuclear systems in the proximity of a three-body breakup threshold within the ab initio framework of the no-core shell model with continuum. Many-body eigenstates obtained from the…
The Gaussian approximation potential (GAP) machine-learning-inspired functional form was the first to be used for a general-purpose interatomic potential. The atomic cluster expansion (ACE), previously the subject of a KIM Review, and its…
The Algebraic Cluster Model(ACM) is an interacting boson model that gives the relative motion of the cluster configurations in which all vibrational and rotational degrees of freedom are present from the outset. We schemed a solvable…
We discuss emulators from the ab initio symmetry-adapted no-core shell-model framework for studying the formation of alpha clustering and collective properties without effective charges. We present a new type of an emulator, one that…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
A Cluster Expansion Model (CEM), representing a relativistic extension of Mayer's cluster expansion, is constructed to study baryon number fluctuations in QCD. The temperature dependent first two coefficients, corresponding to the partial…