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Usvyat, Denis (2013) Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method. The Journal of Chemical Physics, 139 (19). 194101pp. doi:10.1063/1.4829898

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Reference TypeJournal (article/letter/editorial)
TitleLinear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
JournalThe Journal of Chemical Physics
AuthorsUsvyat, DenisAuthor
Year2013 (November 21)Volume139
Issue19
PublisherAIP Publishing
DOIdoi:10.1063/1.4829898Search in ResearchGate
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Mindat Ref. ID2363979Long-form Identifiermindat:1:5:2363979:9
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Full ReferenceUsvyat, Denis (2013) Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method. The Journal of Chemical Physics, 139 (19). 194101pp. doi:10.1063/1.4829898
Plain TextUsvyat, Denis (2013) Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method. The Journal of Chemical Physics, 139 (19). 194101pp. doi:10.1063/1.4829898
In(2013, November) The Journal of Chemical Physics Vol. 139 (19) AIP Publishing

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Li, Wei (2013) Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions. The Journal of Chemical Physics, 138 (1). 14106pp. doi:10.1063/1.4773011
Usvyat, Denis, Maschio, Lorenzo, Schütz, Martin (2015) Periodic local MP2 method employing orbital specific virtuals. The Journal of Chemical Physics, 143 (10). 102805pp. doi:10.1063/1.4921301
Masur, Oliver, Usvyat, Denis, Schütz, Martin (2013) Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. The Journal of Chemical Physics, 139 (16). 164116pp. doi:10.1063/1.4826534
Lorenz, Marco, Maschio, Lorenzo, Schütz, Martin, Usvyat, Denis (2012) Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids. The Journal of Chemical Physics, 137 (20). 204119pp. doi:10.1063/1.4767775
Karton, Amir, Martin, Jan M. L. (2012) Explicitly correlated Wntheory: W1-F12 and W2-F12. The Journal of Chemical Physics, 136 (12). 124114pp. doi:10.1063/1.3697678
Mullan, Thomas, Maschio, Lorenzo, Saalfrank, Peter, Usvyat, Denis (2022) Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case. The Journal of Chemical Physics, 156 (7) 74109pp. doi:10.1063/5.0082805
Usvyat, Denis, Civalleri, Bartolomeo, Maschio, Lorenzo, Dovesi, Roberto, Pisani, Cesare, Schütz, Martin (2011) Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH. The Journal of Chemical Physics, 134 (21). 214105pp. doi:10.1063/1.3595514
Maschio, Lorenzo, Usvyat, Denis, Civalleri, Bartolomeo (2010) Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method. CrystEngComm, 12. 2429pp. doi:10.1039/c002580a
Schmitz, Gunnar, Hättig, Christof (2016) Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques. The Journal of Chemical Physics, 145 (23). 234107pp. doi:10.1063/1.4972001
Lorenz, Marco, Usvyat, Denis, Schütz, Martin (2011) Localab initiomethods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers. The Journal of Chemical Physics, 134 (9). 94101pp. doi:10.1063/1.3554209
Pisani, Cesare, Maschio, Lorenzo, Casassa, Silvia, Halo, Migen, Schütz, Martin, Usvyat, Denis (2008) Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications. Journal of Computational Chemistry, 29 (13). 2113-2124 doi:10.1002/jcc.20975
 
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