Related papers: Optimal Physical Multipoles
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as…
The importance of electrostatic interactions in soft matter and biological systems can often be traced to non-uniform charge effects, which are commonly described using a multipole expansion of the corresponding charge distribution. The…
Linear approximations of the AC power flow equations are of great significance for the computational efficiency of large-scale optimal power flow (OPF) problems. Put differently, the feasibility of the obtained solution is essential for…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
This paper proposes a quasi-optimal power flow (OPF) algorithm for flexible DC traction power systems (TPSs). Near-optimal solutions can be solved with high computational efficiency by the proposed quasi-OPF. Unlike conventional OPF…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
This paper introduces a novel second-order splitting scheme for charged-particle dynamics in strong magnetic fields characterized by the maximal ordering. The proposed scheme is explicit and symmetric, which respectively ensure the…
With the great development of parallel computing techniques, the particle-particle (PP) model has been successfully applied in a number of plasma applications. Comparing to particle-mesh (PM) models, for example the widely used…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
This work focuses on off-policy evaluation (OPE) with function approximation in infinite-horizon undiscounted Markov decision processes (MDPs). For MDPs that are ergodic and linear (i.e. where rewards and dynamics are linear in some known…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
Optically pumped atomic magnetometers (OPMs) offer highly sensitive magnetic measurements using compact hardware, offering new possibilities for practical precision sensors. Double-resonance OPM operation is well suited to unshielded…
Oblique plane microscopy, OPM, is a form of lightsheet microscopy that permits volumetric imaging of biological samples at high temporal and spatial resolution. However, the imaging geometry of OPM, and related variants of light sheet…
Multidimensional population balance models (PBMs) describe chemical and biological processes having a distribution over two or more intrinsic properties (such as size and age, or two independent spatial variables). The incorporation of…
The limitations of centralized optimization methods for power systems operation have led to the distributed computing paradigm, particularly in power distribution systems. The existing techniques reported in recent literature for solving…
The proliferation of phasor measurement units (PMUs) into electric power distribution grids presents new opportunities for utility operators to manage distribution systems more effectively. One potential application of PMU measurements is…
Alternating Direction Method of Multipliers (ADMM) algorithm has been widely adopted for solving the distributed optimization problem (DOP). In this paper, a new distributed parallel ADMM algorithm is proposed, which allows the agents to…
Permanent Magnet multipoles (PMM) are widely used in accelerators to either focus particle beams or confine plasma in ion sources. The real magnetic field created by PMM is calculated by magnetic field simulation software and then used in…
Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, meaning that the serial limit has already been reached in…