A variational formulation of the Harris functional as correction to approximate Kohn-Sham density functional theory
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{
"created": "2022-11-28T21:12:31.753010+00:00",
"metadata": {
"references": [
{
"citation": "F. Belleflamme, A. Hehn, M. Iannuzzi, J. Hutter, A Variational Formulation of the Harris Functional as Correction to Approximate Kohn-Sham Density Functional Theory, submitted to The Journal of Chemical Physics)",
"type": "Preprint",
"comment": "Preprint where the data is discussed"
}
],
"mcid": "2022.160",
"id": "1557",
"is_last": true,
"title": "A variational formulation of the Harris functional as correction to approximate Kohn-Sham density functional theory",
"publication_date": "Nov 29, 2022, 13:52:42",
"edited_by": 576,
"_oai": {
"id": "oai:materialscloud.org:1557"
},
"version": 2,
"description": "Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the accuracy of the Harris functional approach with the computational efficiency of approximately linear-scaling density functional theory (DFT). The proposed method allows for simulations with accuracies close to the Kohn-Sham DFT reference. Embedded in the CP2K program package, the method is designed to enable ab initio molecular dynamics simulations of molecular solutions for system sizes of several thousands of atoms. As example of production applications we applied the method to molecular dynamics simulations in the isobaric-isothermal ensemble of the binary mixtures cyclohexane-methanol and toluene-methanol at different molar fractions of methanol. This record contains all CP2K input files necessary for the MD simulations, as well as 30ps trajectory files, and benchmark data of the energy correction.",
"status": "published",
"license_addendum": null,
"keywords": [
"SNSF",
"Harris functional",
"Subsystem DFT",
"Linear-scaling DFT",
"molecular dynamics simulation",
"Cyclohexane",
"Toluene",
"Methanol",
"CP2K",
"isobaric-isothermal ensemble",
"S66x10"
],
"license": "Creative Commons Attribution 4.0 International",
"owner": 768,
"contributors": [
{
"affiliations": [
"Department of Chemistry, University of Zurich (UZH), CH-8057 Zurich, Zurich, Switzerland"
],
"familyname": "Belleflamme",
"email": "fabian.belleflamme@chem.uzh.ch",
"givennames": "Fabian"
},
{
"affiliations": [
"Department of Chemistry, University of Zurich (UZH), CH-8057 Zurich, Zurich, Switzerland"
],
"familyname": "Hehn",
"givennames": "Anna-Sophia"
},
{
"affiliations": [
"Department of Chemistry, University of Zurich (UZH), CH-8057 Zurich, Zurich, Switzerland"
],
"familyname": "Iannuzzi",
"givennames": "Marcella"
},
{
"affiliations": [
"Department of Chemistry, University of Zurich (UZH), CH-8057 Zurich, Zurich, Switzerland"
],
"familyname": "Hutter",
"givennames": "Juerg"
}
],
"conceptrecid": "1447",
"doi": "10.24435/materialscloud:15-9a",
"_files": [
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"size": 1994059654,
"key": "TOL100.tar.gz",
"description": "Liquid of 100 toluene molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:b90fb65340694e4ccc6e169be45aac52"
},
{
"size": 1747974832,
"key": "TOL80.tar.gz",
"description": "Binary liquid mixture of 80 toluene and 20 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:54b69ef63f8b9ecefd660368627c4329"
},
{
"size": 1508996997,
"key": "TOL60.tar.gz",
"description": "Binary liquid mixture of 60 toluene and 40 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:aad35aa449b4e3c5233cfdc2ef4674c1"
},
{
"size": 1268103324,
"key": "TOL40.tar.gz",
"description": "Binary liquid mixture of 40 toluene and 60 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:2ce9d2fcf0c9d2c58ae72889de43436c"
},
{
"size": 1029112022,
"key": "TOL20.tar.gz",
"description": "Binary liquid mixture of 20 toluene and 80 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:aed584c7322ebabbe15ce1b0327ace02"
},
{
"size": 2371119656,
"key": "CHX100.tar.gz",
"description": "Liquid of 100 cyclohexane molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:c2e3c9f654b8b9f7610615f6e64f8426"
},
{
"size": 2053210595,
"key": "CHX80.tar.gz",
"description": "Binary liquid mixture of 80 cyclohexane and 20 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input",
"checksum": "md5:bf68b8feda409513e3fd33c28538640a"
},
{
"size": 1744913497,
"key": "CHX60.tar.gz",
"description": "Binary liquid mixture of 60 cyclohexane and 40 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input",
"checksum": "md5:2fbb435f80158f9008cfd643be029440"
},
{
"size": 1423567238,
"key": "CHX40.tar.gz",
"description": "Binary liquid mixture of 40 cyclohexane and 60 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input",
"checksum": "md5:e0696a27f1817c713e776580be621bda"
},
{
"size": 1115222417,
"key": "CHX20.tar.gz",
"description": "Binary liquid mixture of 20 cyclohexane and 80 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input",
"checksum": "md5:685e92d831946ac9022e1649d7fa58d6"
},
{
"size": 3995209254,
"key": "MOH500.tar.gz",
"description": "Liquid of 500 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:161fa4ec2a65316133a39f35a2d9c215"
},
{
"size": 792132396,
"key": "MOH100.tar.gz",
"description": "Liquid of 100 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.",
"checksum": "md5:947a7f4518aeda5ea48d0ad2b9bc12e1"
},
{
"size": 994140160,
"key": "S66x10_benchmark_calculations.tar.gz",
"description": "S66x10 data set calculations of (Harris functional corrected) subsystem DFT calculations. Provided are input and output files for CP2K, as well as wavefunction (*wfn) files to restart each calculation in CP2K.",
"checksum": "md5:b7013530c53c772c9c7fb59a55b1e259"
}
]
},
"id": "1557",
"updated": "2022-11-29T12:52:42.176645+00:00",
"revision": 5
}