Related papers: Linear-scaling generation of potential energy surf…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
General matrix-matrix multiplication (GEMM) is a cornerstone of AI computations, making tensor processing engines (TPEs) increasingly critical in GPUs and domain-specific architectures. Existing architectures primarily optimize dataflow or…
We present the first fully ab initio calculations of collision-induced broadening and shift of spectral lines in antiprotonic helium ($\bar{p}$He$^{+}$) perturbed by atomic helium. To overcome critical limitations of previous studies, we…
In this work we address the Multiscale Spectral Generalized Finite Element Method (MS-GFEM) developed in [I. Babu\v{s}ka and R. Lipton, Multiscale Modeling and Simulation 9 (2011), pp. 373--406]. We outline the numerical implementation of…
This paper presents a multi-stage expansion model for the co-planning of transmission lines, battery energy storage (ES), and wind power plants (WPP). High penetration of renewable energy sources (RES) is integrated into the proposed model…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
Fluctuation enhanced sensing (FES) is a promising method to improve the selectivity and sensitivity of semiconductor and nanotechnology gas sensors. Most measurement setups include high cost signal conditioning and data acquisition units as…
An essential ingredient of a spectral method is the choice of suitable bases for test and trial spaces. On complex domains, these bases are harder to devise, necessitating the use of domain partitioning techniques such as the spectral…
Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
The NN results are presented from the extended-soft-core (ESC) interactions. They cosist of local- and non-local-potentials due to (i) one-boson-exchange (OBE), pseudo-scalar-, vector-, scalar-, and axial-vector-nonets, (ii) diffractive…
This paper is devoted to the unidimensional analysis of a 2-ports silicon resonator vibrating in thickness--extensional mode. Both excitation and detection ports are capacitive transducers used to control the system of longitudinal elastic…
We present the N-body simulation techniques in EXP. EXP uses empirically-chosen basis functions to expand the potential field of an ensemble of particles. Unlike other basis function expansions, the derived basis functions are adapted to an…
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common…
The computation and analysis of photoelectron spectra (PES) is a fundamental technique in atomic and molecular physics to study the structural and dynamical properties of a target system, and to gain insight into the process of its…
A key benefit of photonic crystal surface emitting lasers (PCSELs) is the abillity to increase output power through scaling the emission area while mainting high quality single mode emission, allowing them to close the brightness gap which…