SUPR
TDDFT Resonance Raman of Fullerenes up to C720
Dnr:

NAISS 2025/22-801

Type:

NAISS Small Compute

Principal Investigator:

Josefine H Andersen

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2025-05-26

End Date:

2025-10-01

Primary Classification:

10407: Theoretical Chemistry

Webpage:

Allocation

Abstract

Our novel development of resonance Raman formulated with a complex polarizability gradient has been completed in the sense that it is reliable, robust, and scales quadratically. Two things remain on this account: the last step of the procedure, constructing the polarizability gradient, is the bottle neck, and optimization of the parallelisation of this part is necessary. For this work to be efficient, I need fast access to HPC resources to test the parallelisation development on systems of sizes that fully exploit this feature. Second, we will demonstrate the new program feature in Veloxchem through a range of Fullerenes, the largest consisting of 720 atoms (https://nanotube.msu.edu/fullerene/fullerene-isomers.html). My contract ends in August, and for my work on our proof-of-development article to be finished within a reasonable time frame, I wish to avoid being queued for a long time, and stealing resources from the big Dardel project where I am currently eating up a lot of hours. (NAISS 2025/1-29 led by Patrick Norman)