相关论文: Convergence of Body-Orders in Linear Atomic Cluste…

Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…

Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…

The truncation scheme dependence of the exact renormalization group equations is investigated for scalar field theories in three dimensions. The exponents are numerically estimated to the next-to-leading order of the derivative expansion.…

Deep Learning (DL) training platforms are built by interconnecting multiple DL accelerators (e.g., GPU/TPU) via fast, customized interconnects with 100s of gigabytes (GBs) of bandwidth. However, as we identify in this work, driving this…

Using an $N$-body evolution code that does not rely on softened potentials, I have created a suite of unbound interacting cluster pair simulations. The motions of the centers of mass of the clusters have been tracked and compared to 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 rigorous two-center approach based on the dual-kinetically balanced finite-basis-set expansion is applied to one-electron, heteronuclear diatomic Bi-Au, U-Pb, and Cf-U quasimolecules. The obtained $1\sigma$ ground-state energies are…

We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…

We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…

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…

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…

A quantitative first-principles description of complex substitutional materials like alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum-mechanical problem. Therefore,…

We develop a novel cluster expansion for finite-spin lattice systems subject to multi-body quantum -- and, in particular, classical -- interactions. Our approach is based on the use of ``decoupling parameters", advocated by Park [34], which…

In the cluster expansion framework of Bose liquids we calculate analytical expressions of the two-body, three-body and four-body diagrams contributing to the g.s. energy of an infinite system of neutral alpha-particles at zero-temperature,…

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…

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 many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…

The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…