Adiabatic and nonadiabatic dynamics with interacting quantum trajectories

L Dupuy, F Talotta, F Agostini… - Journal of Chemical …, 2022 - ACS Publications
We present a quantum dynamics method based on the propagation of interacting quantum
trajectories to describe both adiabatic and nonadiabatic processes within the same …

Algorithm 1031: MQSI—Monotone Quintic Spline Interpolation

T Lux, LT Watson, T Chang, W Thacker - ACM Transactions on …, 2023 - dl.acm.org
MQSI is a Fortran 2003 subroutine for constructing monotone quintic spline interpolants to
univariate monotone data. Using sharp theoretical monotonicity constraints, first and second …

Algorithm 1041: HiPPIS—A High-order Positivity-preserving Mapping Software for Structured Meshes

TAJ Ouermi, RM Kirby, M Berzins - ACM Transactions on Mathematical …, 2024 - dl.acm.org
Polynomial interpolation is an important component of many computational problems. In
several of these computational problems, failure to preserve positivity when using …

ENO-based high-order data-bounded and constrained positivity-preserving interpolation

TAJ Ouermi, RM Kirby, M Berzins - Numerical Algorithms, 2023 - Springer
A number of key scientific computing applications that are based upon tensor-product grid
constructions, such as numerical weather prediction (NWP) and combustion simulations …

Algorithm xxxx: HiPPIS A High-Order Positivity-Preserving Mapping Software for Structured Meshes

TAJ Ouermi, RM Kirby, M Berzins - arXiv preprint arXiv:2310.08818, 2023 - arxiv.org
Polynomial interpolation is an important component of many computational problems. In
several of these computational problems, failure to preserve positivity when using …

Numerical testing of a new positivity-preserving interpolation algorithm

TAJ Ouermi, RM Kirby, M Berzins - arXiv preprint arXiv:2009.08535, 2020 - arxiv.org
An important component of a number of computational modeling algorithms is an
interpolation method that preserves the positivity of the function being interpolated. This …

Contributions à la modélisation théorique et numérique de l'effet tunnel dans des systèmes complexes et application à la réactivité chimique

L Dupuy - 2022 - theses.hal.science
Dans cette thèse, nous présentons des développements méthodologiques visant à simuler
la dynamique quantique réactionnelle de systèmes complexes. Les sources de complexité …

Accelerating Physics Schemes in Numerical Weather Prediction Codes and Preserving Positivity in the Physics-Dynamics Coupling

TAJ Ouermi - 2022 - search.proquest.com
Accurate forecasts have a direct impact on how we prepare for different weather events at
personal, regional, and global levels. Many of the current numerical weather prediction …

Interpolants, Error Bounds, and Mathematical Software for Modeling and Predicting Variability in Computer Systems

TCH Lux - 2020 - vtechworks.lib.vt.edu
Function approximation is an important problem. This work presents applications of
interpolants to modeling random variables. Specifically, this work studies the prediction of …

Effective nonparametric distribution modeling for distribution approximation applications

TCH Lux, LT Watson, TH Chang, L Xu… - 2020 …, 2020 - ieeexplore.ieee.org
Many fields of science rely on the collection of samples and estimation of true population
distributions from those samples. There are several effective nonparametric methods for …