Related papers: Optimal Physical Multipoles
Optimal transport (OT) has gained popularity due to its various applications in fields such as machine learning, statistics, and signal processing. However, the balanced mass requirement limits its performance in practical problems. To…
Optimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in…
We introduce expandable partial propensity direct method (EPDM) - a new exact stochastic simulation algorithm suitable for systems involving many interacting molecular species. The algorithm is especially efficient for sparsely populated…
This study employs optimization techniques to enhance the positioning of a dielectric-barrier-discharge plasma actuator on a curved surface, taking into account diverse aerodynamic and physical scenarios. The optimization methodology…
The performance of organic optoelectronic devices is critically dependent on how molecules orient within organic thin films. Yet, standard characterization techniques only reveal the first and second moments of the molecular orientation…
Phasor Measurement Units (PMUs) are essential measuring devices for monitoring, control and protection of power systems. The objective of the optimal PMU placement (OPP) problem is to minimize the number of PMUs and select the bus locations…
Autonomous machines (e.g., vehicles, mobile robots, drones) require sophisticated 3D mapping to perceive the dynamic environment. However, maintaining a real-time 3D map is expensive both in terms of compute and memory requirements,…
Industrial cyber-physical systems (ICPS) integrate physical processes with computational and communication technologies in industrial settings. With the support of edge computing technology, it is feasible to schedule large-scale sensors…
We review three different approaches for the calculation of electromagnetic multipoles, namely the Cartesian primitive multipoles, the Cartesian irreducible multipoles and the spherical multipoles. We identify the latter as the best suited…
Distributed optimization methods have been extensively applied for the optimization of electric power distribution systems, especially for grid-edge coordination. Existing distributed optimization algorithms applied to power distribution…
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…
This paper considers the problem of fault detection and localization in active distribution networks using PMUs. The proposed algorithm consists in computing a set of weighted least squares state estimates whose results are used to detect,…
We propose a data-based method to solve a multi-stage stochastic optimal power flow (OPF) problem based on limited information about forecast error distributions. The framework explicitly combines multi-stage feedback policies with any…
This paper is devoted to the numerical symplectic approximation of the charged-particle dynamics (CPD) with arbitrary electromagnetic fields. By utilizing continuous-stage methods and exponential integrators, a general class of symplectic…
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory.…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
An electric power distribution system is operated in several distinct radial topologies by opening and closing of system's sectionalizing and tie switches. The estimation of the system's current operational topology is a precursor to…
Approximate message passing (AMP) algorithms break a (high-dimensional) statistical problem into parts then repeatedly solve each part in turn, akin to alternating projections. A distinguishing feature is their asymptotic behaviours can be…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Coulomb interactions of point charges can be calculated in $\mathcal{O}$(N) computation using the fast multipole method and direct calculations between charges nearby. It reduces computational cost dramatically, however, because of its…