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Excellence Initiative


 

ERC Advanced Grant ASES

More information about the project ASES (Advancing computational chemistry with new accurate, robust and scalable electronic structure methods) funded from the European Research council can be found here (Link)

 

Publications:

The ASES project lead to the following publications:

2017:

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)Max Schwilk, Qianli Ma, Christoph Köppl and Hans-Joachim Werner, J. Chem. Theory Comput. 13,  3650 (2017)

2016:

 
"Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)", Filipe Menezes, Daniel Kats and Hans-Joachim Werner, J. Chem. Phys. 145, 124115 (2016)
 

"Speeding up local correlation methods: System-inherent domains", Kats, D., J. Chem. Phys. 145, 014103 (2016)
(Preprint (pdf file)

"Parallel and low-order scaling implementation of Hartree-Fock exchange using local density fitting Christoph Köppl and Hans-Joachim Werner, J. Chem. Theory Comput., 12 (7), 3122–3134 (2016)

The distinguishable cluster approach from a screened Coulomb formalism” Kats, D., J. Chem. Phys. 144, 044102 (2016)
Reprint (pdf file)

 2015:

"Scalable Electron Correlation Methods II.: Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size" Qianli Ma, Hans-Joachim Werner, J. Chem. Theory Comput., 11 (11), 5291–5304 (2015)
Reprint (pdf file)

"On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals"
Christoph Köppl and Hans-Joachim Werner, J. Chem. Phys. 2015, 142, 164108
Reprint (pdf file)

"Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near inverse-linear scaling in the number of processors", Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk, and Mark Dornbach, J. Chem. Theory Comp., 11 (2), 484–507 (2015)
Preprint (pdf file)

Communication: Improved pair approximations in local coupled-cluster methods”, Max Schwilk, Denis Usvyat, and Hans-Joachim Werner, J. Chem. Phys. 142, 121102 (2015);
Reprint (pdf file)

Accurate thermochemistry from explicitly correlated distinguishable cluster approximation”, Daniel Kats, David Kreplin, Hans-Joachim Werner, and Frederick R. Manby, J. Chem. Phys. 142, 064111 (2015)
Reprint (pdf file)

 2014:

"The Electronic Ground State of [Fe(CO)3(NO)]-: A Spectroscopic and Theoretical Study",  J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker, Angew. Chem. Int. Ed. 53, 1790 (2014)
Preprint (pdf file)

German version:
"Der elektronische Grundzustand von [Fe(CO)3(NO)]: eine spektroskopische und theoretische Studie", J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker,
Angew. Chem., 126, 1840 (2014)

Fe or Fe-NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]-Catalyzed Cloke–Wilson Rearrangement”, Johannes E. M. N. Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner und Bernd Plietker, Chem. Eur. J. 20, 7254 (2014)
Preprint (pdf file)

"Communication: The distinguishable cluster approximation. II. The role of orbital relaxation", Kats, D., J. Chem. Phys. 2014, 141, 061101
Reprint (pdf file)

"Speeding up local correlation methods", Kats, D. , J. Chem. Phys., 2014, 141, 244101 (2014).
Reprint (pdf file)

2013:

"Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", Gerald Knizia, J. Chem. Theory Comput., 2013, 9 (11), pp 4834–4843.
Preprint (pdf file)

"Explicitly correlated composite thermochemistry of transition metal species", D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson, J. Chem. Phys. 139, 094302 (2013)
Reprint (pdf file)