Related papers: Programmable Potentials: Approximate N-body potent…

We develop a systematic procedure for constructing quantum many-body problems whose spectrum can be partially or totally computed by purely algebraic means. The exactly-solvable models include rational and hyperbolic potentials related to…

Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…

Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…

We provide a definition and explicit expressions for $n$-body Gaussian Process (GP) kernels which can learn any interatomic interaction occurring in a physical system, up to $n$-body contributions, for any value of $n$. The series is…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

The made-to-measure N-body method (Syer & Tremaine 1996) slowly adapts the particle weights of an N-body model, whilst integrating the trajectories in an assumed static potential, until some constraints are satisfied, such as optimal fits…

The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate…

Probabilistic programming systems enable users to encode model structure and naturally reason about uncertainties, which can be leveraged towards improved Bayesian optimization (BO) methods. Here we present a probabilistic program embedding…

Can a large system be fully characterized using its subsystems via inductive reasoning? Is it possible to completely reduce the behavior of a complex system to the behavior of its simplest "atoms"? In the following paper we answer these…

Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…

An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

The effective separable meson-baryon potentials are constructed to match the equivalent chiral amplitudes up to the second order in external meson momenta. We fit the model parameters (low energy constants) to the threshold and low energy…

We consider minimizers of the N-particle interaction potential energy and briefly review numerical methods used to calculate them. We consider simple pair potentials which are repulsive at short distances and attractive at long distances,…

The theoretical framework for higher-order correlation functions involving multiple times and multiple points in a classical, many-body system developed by Van Zon and Schofield [Phys. Rev. E 65, 011106 (2002)] is extended here to include…

We present an analytical many-body formalism for systems of spherical particles carrying arbitrary free charge distributions and interacting in a polarizable electrolyte solution, that we model within the linearized Poisson--Boltzmann…

Molecular dynamics models materials by simulating each individual particle's trajectory. Many-body potentials lead to a more accurate trajectory simulation, and are used in materials science and computational chemistry. We present…

Modern effective-theory techniques are applied to the nuclear many-body problem. A novel approach is proposed for the renormalization of operators in a manner consistent with the construction of the effective potential. To test this…

Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…