Toward GW Calculations on Thousands of Atoms
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{
"updated": "2018-09-28T00:00:00+00:00",
"id": "58",
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"_files": [
{
"description": "Archive containing input files and structures for GNR calculations.",
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"contributors": [
{
"givennames": "Jan",
"familyname": "Wilhelm",
"affiliations": [
"Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"
]
},
{
"givennames": "Dorothea",
"familyname": "Golze",
"affiliations": [
"COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland"
]
},
{
"givennames": "Leopold",
"familyname": "Talirz",
"affiliations": [
"Laboratory of Molecular Simulation, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland and Theory and Simulation of Materials, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, Station 9, CH-1015 Lausanne, Switzerland"
]
},
{
"givennames": "J\u00fcrg",
"familyname": "Hutter",
"affiliations": [
"Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"
]
},
{
"givennames": "Carlo Antonio",
"familyname": "Pignedoli",
"affiliations": [
"Swiss Federal Laboratories for Materials Science and Technology (Empa), \u00dcberlandstrasse 129, CH-8600 D\u00fcbendorf, Switzerland"
],
"email": "carlo.pignedoli@empa.ch"
}
],
"conceptrecid": "57",
"doi": "10.24435/materialscloud:2018.0015/v1",
"references": [
{
"url": "https://pubs.acs.org/doi/10.1021/acs.jpclett.7b02740",
"citation": "J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli J. Phys. Chem. Lett. 9, 306\u2013312 (2018)",
"comment": "",
"type": "Journal reference",
"doi": "10.1021/acs.jpclett.7b02740"
}
],
"title": "Toward GW Calculations on Thousands of Atoms",
"publication_date": "Sep 28, 2018, 00:00:00",
"description": "We provide the input files needed to reproduce the results of the article\r\n\r\nToward GW Calculations on Thousands of Atoms\r\nJ. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli\r\nJ. Phys. Chem. Lett. 9, 306\u2013312 (2018) DOI:10.1021/acs.jpclett.7b02740\r\n\r\nThe GW approximation of many-body perturbation theory is an accurate method\r\nfor computing electron addition and removal energies of molecules and solids.\r\nIn a canonical implementation, however, its computational cost is in the\r\nsystem size N, which prohibits its application to many systems of interest.\r\nWe present a full-frequency GW algorithm in a Gaussian-type basis,\r\nwhose computational cost scales with N2 to N3.\r\nThe implementation is optimized for massively parallel execution on\r\nstate-of-the-art supercomputers and is suitable for nanostructures and molecules in the gas,\r\nliquid or condensed phase, using either pseudopotentials or all electrons.\r\nWe validate the accuracy of the algorithm on the GW100 molecular test set,\r\nfinding mean absolute deviations of 35 meV for ionization potentials and 27 meV\r\nfor electron affinities. Furthermore, we study the length-dependence of quasiparticle\r\nenergies in armchair graphene nanoribbons of up to 1734 atoms in size, and compute the\r\nlocal density of states across a nanoscale heterojunction.",
"mcid": "2018.0015/v1",
"edited_by": 98,
"version": 1,
"is_last": true,
"owner": 29,
"license_addendum": "",
"keywords": [
"DFT",
"MARVEL",
"GW",
"abinitio",
"graphene",
"nanoribbon",
"scaling",
"high performance computing",
"CP2K"
],
"_oai": {
"id": "oai:materialscloud.org:58"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 1,
"created": "2020-05-12T13:52:21.791188+00:00"
}