Publications 2016

 

F. Aquilante, J. Autschbach, R. Carlson, L. Chibotaru, M. Delcey, L. De Vico, I. Galvan, N. Ferre, L. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Marti, M. Stenrup, D. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. Vysotskiy, O. Weingart, F. Zapata, R. Lindh
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of Computational Chemistry 37, 506-541 (2016)

 

C. Große, O. Gunnarsson, P. Merino, K. Kuhnke, K. Kern
Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors
Nano Letters 16, 2084-2089 (2016)

 

O. Gunnarsson, T. Schäfer, J. P. F. LeBlanc, J. Merino, G. Sangiovanni, G. Rohringer, A. Toschi
Parquet decomposition calculations of the electronic self-energy
Physical Review B 93, 245102 (2016)

 

J.A.F. Kersten, G.H. Booth, A. Alavi
Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 145, 054117 (2016)

 

G. Li Manni, S.D. Smart, A. Alavi
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo
within a Super-CI Framework, with Application to Challenging Metal- Porphyrins

Journal of Chemical Theory and Computation 12, 1245-1258 (2016)

 

D. Ma, G. Li Manni, J. Olsen, L. Gagliardi
Second-Order Perturbation Theory for Generalized Active Space Self Consistent-Field Wave Functions
Journal of Chemical Theory and Computation 12, 3208-3213 (2016)

 

J. Merino, O. Gunnarsson, G. Kotliar
Self-energy behavior away from the Fermi surface in doped Mott insulators
Journal of Physics: Condensed Matter 28, 045501 (2016)

 

T. Schäfer, S. Ciuchi, M. Wallerberger, P. Thunström, O. Gunnarsson, G. Sangiovanni, G. Rohringer, A. Toschi
Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint
Physical Review B 94, 235108 (2016)
 

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