Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units

2018 ◽  
Vol 14 (3) ◽  
pp. 1737-1753 ◽  
Author(s):  
Robert M. Parrish ◽  
Keiran C. Thompson ◽  
Todd J. Martínez
Keyword(s):  
Perturbation Theory ◽  
Large Scale ◽  
Functional Group ◽  
Group Symmetry ◽  
Graphical Processing Units ◽  
Graphical Processing

On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition – the case of popular drug molecules interacting with chiral phases

2019 ◽  
Vol 21 (40) ◽  
pp. 22491-22510
Author(s):  
Michał Chojecki ◽  
Dorota Rutkowska-Zbik ◽  
Tatiana Korona
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Chiral Recognition ◽  
Functional Group ◽  
Chiral Discrimination ◽  
Group Symmetry ◽  
Intermolecular Interaction Energy ◽  
Drug Molecules ◽  
Chiral Phases ◽  
Interacting Quantum Atoms

The F-SAPT partitioning of the intermolecular interaction energy, supported with the Interacting-Quantum-Atoms analysis, is a powerful tool for studies of the origin of chiral discrimination within diastereoisomeric complexes of the RR and RS types.

A practical implementation of acoustic full waveform inversion on graphical processing units

2015 ◽  
Vol 6 (2) ◽  
pp. 5-16 ◽  
Author(s):  
Sergio Alberto Abreo Carrillo ◽  
Ana B. Ramirez ◽  
Oscar Reyes ◽  
David Leonardo Abreo-Carrillo ◽  
Herling González Alvarez
Keyword(s):  
Waveform Inversion ◽  
Practical Implementation ◽  
Full Waveform Inversion ◽  
Full Waveform ◽  
Graphical Processing Units ◽  
Graphical Processing

scholarly journals Shell-crossing in a ΛCDM Universe

2020 ◽  
Vol 501 (1) ◽  
pp. L71-L75
Author(s):  
Cornelius Rampf ◽  
Oliver Hahn
Keyword(s):  
Dark Matter ◽  
Perturbation Theory ◽  
Large Scale ◽  
Cold Dark Matter ◽  
Three Dimensional ◽  
Random Initial Data ◽  
Recursion Relations ◽  
Indispensable Tool ◽  
First Time ◽  
Very High

ABSTRACT Perturbation theory is an indispensable tool for studying the cosmic large-scale structure, and establishing its limits is therefore of utmost importance. One crucial limitation of perturbation theory is shell-crossing, which is the instance when cold-dark-matter trajectories intersect for the first time. We investigate Lagrangian perturbation theory (LPT) at very high orders in the vicinity of the first shell-crossing for random initial data in a realistic three-dimensional Universe. For this, we have numerically implemented the all-order recursion relations for the matter trajectories, from which the convergence of the LPT series at shell-crossing is established. Convergence studies performed at large orders reveal the nature of the convergence-limiting singularities. These singularities are not the well-known density singularities at shell-crossing but occur at later times when LPT already ceased to provide physically meaningful results.

Using GPUs to compute fast Fourier transforms for crystal structure solution and refinement

2013 ◽  
Vol 46 (3) ◽  
pp. 594-600 ◽  
Author(s):  
ElSayed Mohamed Shalaby ◽  
Miguel Afonso Oliveira
Keyword(s):  
Crystal Structure ◽  
Fourier Transformation ◽  
Fourier Transforms ◽  
Fast Fourier Transformation ◽  
Parallel Calculations ◽  
The Past ◽  
Graphical Processing Units ◽  
Software Algorithms ◽  
Structure Solution ◽  
Graphical Processing

In the past few years, new hardware tools have become available for computing using the graphical processing units (GPUs) present in modern graphics cards. These GPUs allow efficient parallel calculations with a much higher throughput than microprocessors. In this work, fast Fourier transformation calculations used inSIR2011software algorithms have been carried out using the power of the GPU, and the speed of the calculations has been compared with that achieved using normal CPUs.

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