Related papers: The Fast Multipole Method and Point Dipole Moment …
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
The study of the long time conservation for numerical methods poses interesting and challenging questions from the point of view of geometric integration. In this paper, we analyze the long time energy and magnetic moment conservations of…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
We present a highly general implementation of fast multipole methods on graphics processing units (GPUs). Our two-dimensional double precision code features an asymmetric type of adaptive space discretization leading to a particularly…
We study a hybrid quantum system composed of an ion and an electric dipole. We show how a trapped ion can be used to measure the small electric field generated by a classical dipole. We discuss the application of this scheme to measure the…
The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
The Fast Multipole Method (FMM) is an efficient numerical algorithm for computation of long-ranged forces in $N$-body problems within gravitational and electrostatic fields. This method utilizes multipole expansions of the Green's function…
Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…
Electrostatic interactions play a fundamental role in the structure and function of proteins. Due to ionizable amino acid residues present on the solvent-exposed surfaces of proteins, the protein charge is not constant but varies with the…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We demonstrate a new, hybrid symbolic-numerical method for the automatic synthesis of all families of translation operators required for the execution of the Fast Multipole Method (FMM). Our method is applicable in any dimensionality and to…
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We present DMK-MC, an accelerated MC method…
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on…
The Barnes-Hut and Fast Multipole Methods are widely utilised methods applied in order to reduce the computational cost of evaluating long range forces in $N$-body simulations. Despite this, applying existing libraries to simple problems…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…