Extra storage for computing project SNIC 2019/3-136 and proposal SNIC 2020/14-15
Title: Extra storage for computing project SNIC 2019/3-136 and proposal SNIC 2020/14-15
SNIC Project: SNIC 2020/14-15
Project Type: SNIC Small Storage
Principal Investigator: Tore Brinck <tore@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-03-27 – 2021-04-01
Classification: 10407
Homepage: https://www.kth.se/che/tfk/staff/seniors/brinck-1.80061


As part of the computing project SNIC 2019/3-136 and the proposal SNIC 2020/14-15 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, and we are beginning to realize that the standard allocation of 500 GiB is far from sufficient. 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 are currently working on a new computer code for more automated computation and analysis of MASP properties. It will be incorporated into ASE, and allow the use of a variety of DFT codes, e.g. GPAW and VASP. We have recently initiated a collaboration with the group of Ki Tae Nan at Seoul National University who synthesize and characterize well-defined chiral gold nanoparticles. The nanoparticles are, among other applications, 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.