Title:	Extra storage for computing project 2022/5-161
DNr:	SNIC 2022/23-266
Project Type:	SNIC Small Storage
Principal Investigator:	Tore Brinck <tore@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2022-05-10 – 2023-05-01
Classification:	10407
Homepage:	https://www.kth.se/che/tfk/staff/seniors/brinck-1.80061
Keywords:

Abstract

As part of the computing project SNIC 2022/5-161 we are extending and applying the Molecular Surface Property Approach (MSPA) to periodic systems and large nanoparticles. The MSPA approach takes as input charge density and wavefunction files from periodic DFT calculations using VASP and GPAW. As the systems grow these files becomes very large. We are therefore applying for additional storage up to 4000 GiB to account for future needs. The Molecular Surface Property Approach (MASP) is used to analyze and predict chemical interactions of molecules, nanoparticles as well as extended surfaces, and has e.g. applications in electrochemistry and heterogeneous catalysis.. The current status of MASP was recently reviewed in an invited progress report, i.e. Brinck and Stenlid, Adv. Theory Simul., (2019), 2, 1800149. MASP opens up new possibilities for inexpensive and computationally efficient predictions of local interaction sites and associated interactions strengths at complex materials surfaces. The extension to periodic DFT calculations was recently reported in Stenlid et al., Phys. Chem. Chem. Phys., (2019), 21, 17009. We have been working on a new computer code for more automated computation and analysis of MASP properties. It is incorporated into ASE, and allows the use of a variety of DFT codes, e.g. GPAW and VASP. We have received a new VR grant where the use of MSPA is central. We also have have an ongoing collaboration with the group of Ki Tae Nan at Seoul National University who synthesize and characterize well-defined chiral gold nanoparticles. The nanoparticles are of interest for stereoselective electrocatalysis. Due to the particle sizes it is difficult to identify and characterize the active sites by conventional DFT-approaches, which makes them particularly interesting for the MASP. Using MASP we have identified an active site for glucose sensing, and a medical glucose sensor is under development.