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DTSTAMP:20210916T132530Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210706T110000
DTEND;TZID=Europe/Stockholm:20210706T130000
UID:submissions.pasc-conference.org_PASC21_sess126@linklings.com
SUMMARY:CP2K: High-Performance Computing in Chemistry and Material Science
DESCRIPTION:Minisymposium\n\nCP2K is a quantum chemistry and solid state p
hysics software package that can perform atomistic simulations of condense
d phase systems. It can simulate the electronic structure and thermodynami
c properties of liquids and solutions, complex materials and soft biologic
al systems. CP2K is written in Fortran 2008 and can be run efficiently in
parallel using a combination of shared memory multi-threading using OpenMP
, distributed memory MPI, and on accellerators using e.g. CUDA. New low-sc
aling implementations of electronic structure methods enable simulations o
f systems containing millions of atoms for Density Functional Theory (DFT)
and thousands of atoms for Random Phase Approximation (RPA). These method
s are based on sparse linear algebra. Performance, portability and ease-of
-development is ensured by the accompanying development of a general spars
e matrix/tensor library (DBCSR). The desire to perform calculations on a l
arge number of materials of interest is calling for automated workflows to
organize massive amounts of data and calculations. This is enabled by com
bining CP2K with the Automated Interactive Infrastructure and Database for
Computational Science (AiiDA). The applicability of CP2K to interesting l
arge-scale problems is demonstrated by a DFT+U study of dislocations in fu
nctional oxide materials.\n\nDynamics of Solvated Electrons from Many-Body
Electronic Structure Theory, DFT and Machine Learning\n\nRybkin\n\nSolvat
ed electrons are smallest radicals in solutions and are important reducing
agents in radiation and plasma chemistry. Yet they are non-typical s
pecies as they lack classical chemical formula and their structure is elus
ive for direct experimental observations due to short life times and sma..
.\n\n---------------------\nNew Linear-Scaling Methods and their Accelerat
ion with FPGAs\n\nSchade, Lass, Kühne, Plessl\n\nWe present the submatrix
method, a novel linear-scaling DFT method, as well as the implementation o
f the technique in CP2K. Even though initially proposed for inverse p-th r
oots[1], it has recently been recognized that the submatrix method represe
nts a general method to approximate arbitrary matrix ...\n\n--------------
-------\nCombining AiiDA and CP2K to Screen Thousands of Microporous Cryst
als\n\nOngari\n\nThe rising interest in high-performance materials for app
lications ranging from photocatalysis to gas adsorption has resulted in an
exponential increase in the number of microporous crystals synthesized an
d reported. Thousands of new materials such as Metal-Organic Frameworks (M
OFs) and Covalent Org...\n\n---------------------\nLarge-Scale GW Calculat
ions Employing Sparse-Tensor Operations\n\nWilhelm\n\nIn traditional G
W implementations, the computational cost is growing as O(N^4) in the system size N, which prohibits their applicati
on to many systems of interest. I present a GW algorithm in a Gau
ssian-type basis with a computational cost scales with