Related papers: Linear-scaling generation of potential energy surf…
The YN results are presented from the Extended-soft-core (ESC) interactions. They consist of local- and non-local-potentials due to (i) One-boson-exchange (OBE), with pseudoscalar-, vector-, scalar-, and axial-vector-nonets, (ii)…
Multi-sector capacity expansion models play a crucial role in energy planning by providing decision support for policymaking in technology development. To ensure reliable support, these models require high technological, spatial, and…
We develop tangent space methods for projected entangled-pair states (PEPS) that provide direct access to the low-energy sector of strongly-correlated two-dimensional quantum systems. More specifically, we construct a variational ansatz for…
Inducing-point-based sparse variational Gaussian processes have become the standard workhorse for scaling up GP models. Recent advances show that these methods can be improved by introducing a diagonal scaling matrix to the conditional…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
It is shown that a system of two coupled planar material sheets possessing surface mode (polariton) resonances can be used for the purpose of evanescent field restoration and, thus, for the sub-wavelength near-field imaging. The sheets are…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope (STEM) has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic…
Nonlinear amplification is a powerful technique for generating ultrashort laser pulses with high peak power in fiber systems. However, the diversity of nonlinear amplification approaches and their inherent complexities present significant…
Understanding light-matter interactions using localized surface plasmons (LSPs) is of fundamental interest in classical and quantum plasmonics and has a wide range of applications. In order to understand the spatial properties of LSPs,…
Physics-informed neural networks (PINNs) have achieved notable success in modeling dynamical systems governed by partial differential equations (PDEs). To avoid computationally expensive retraining under new physical conditions,…
We describe a new, adaptive solver for the two-dimensional Poisson equation in complicated geometries. Using classical potential theory, we represent the solution as the sum of a volume potential and a double layer potential. Rather than…
A three-dimensional, space-frequency model for simulation of interaction in free-electron lasers (FELs) is presented. The model utilizes an expansion of the total electromagnetic field (radiation and space-charge waves) in terms of…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
Mindlins systematic procedure of power series expansion for deriving one and two dimensional equations of elastic beams and plates is extended to layered beams and plates with interface slips by adding a step function term to the power…