Seminarium "Coherence-Correlations-Complexity" (KFT, PWr)
Sala 320a bud. A-1, Politechnika Wrocławska
Two-electron functions as alternative models for strongly correlated systems
dr Paweł Tecmer
Instytut Fizyki Uniwersytetu Mikołaja Kopernika
Geminal-based approaches are a promising alternative to model strongly correlated materials because they do not suffer from the exponential scaling wall of conventional approaches in quantum chemistry. Particularly interesting is the variationally Orbital Optimized Antisymmetric Product of 1-reference orbital Geminals (vOO-AP1roG) [1,2,3] method. The most important features of the AP1roG ansatz are the mean-field-like scaling and that no active spaces have to be specified. In this talk, I will assess the accuracy of the vOO-AP1roG approach to singlet- ground-state chemistry, including bond-breaking processes [3,4], and the 1-D Hubbard model [2]. Moreover, the analysis of the symmetric dissociation of [UO2]2+ will be supported by the recently developed and implemented orbital entanglement analysis [5].
[1] P. A. Limacher, P. W. Ayers, P. A. Johnson, P. Bultinck, S. De Beardemacker and D. Van Neck, J. Chem. Theory Comput., 9, 1394-1401 (2013).
[2] K. Boguslawski, P. Tecmer, P. W. Ayers, P. Bultinck, S. De Beardemacker and D. Van Neck, Phys. Rev. B, 89, 201106(R) (2014).
[3] P. Tecmer, K. Boguslawski, P. W. Ayers, P. A. Johnson, P. A. Limacher, M. Chan, T. Verstraelen and P. W. Ayers, J. Phys. Chem. A, 118, 9058-9068 (2014).
[4] P. Tecmer, K. Boguslawski and P. W. Ayers, Phys. Chem. Chem. Phys. 17, 14427- 14436 (2015).
[5] K. Boguslawski and P. Tecmer, Int. J. Quantum Chem. 115, 1289-1295 (2015).
