Instytut Fizyki

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Czwartkowe Kolokwium Fizyczne

obrazek:

W dniu 29 października 2020 roku o godzinie 12:30 na platformie Webex (https://fizyka-umk.webex.com/fizyka-umk/) dr  hab. Paweł Tecmer, prof. UMK (Instytut Fizyki UMK) wygłosi wykład pt. „Pair coupled cluster-based methods for complex electronic structures".

 

Streszczenie:

Geminal-based approaches represent a promising alternative to model trongly correla-ted materials because they do not su˙er from the exponential scaling wall. Particularly interesting is the Antisymmetric Product of 1-reference orbital Geminals (AP1roG) [1] method, also known as the pair Coupled Cluster Doubles (pCCD), combined with the orbital optimization protocol [2,3]. The most important features of the pCCD ansatz are the mean-field-like scaling and that no active spaces have to be specified. The missing dy-namical correlation energy on top of pCCD can be added a posteriori using, for instance, perturbation theory [4]. In this talk, we will assess the accuracy of the pCCD-based approaches to 1-D Hubbard model Hamiltonian, thermochemistry of main-group compo-unds [4], noncovalent interactions [5], and electronically excited states in lanthanide and actinide species [6,7]. Moreover, we will demonstrate the usefulness of recently develo-ped and implemented orbital entanglement and correlation analysis [8] in understanding complex electronic structures. Finally, we will discuss the unique features of our locally developed Pybest software package [9].

References:

[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] K. Boguslawski and P. Tecmer, J. Chem. Theory Comput 13, 5966–5983 (2017).
[5] F. Brz¦k, K. Boguslawski, P. Tecmer, and P. S. łuchowski J. Chem. Theory Comput 15, 4021–4035 (2019).
[6] P. Tecmer, K. Boguslawski, M. Borkowski, P. S. łuchowski, and D. K¦dziera Int. J. Quantum Chem. 17, e25983 (2019).
[7] A. Nowak, P. Tecmer, and K. Boguslawski, Phys. Chem. Chem. Phys. 21, 19039–19053 (2019).
[8] K. Boguslawski and P. Tecmer, Int. J. Quantum Chem. 115, 1289–1295 (2015).
[9] K. Boguslawski, A. Leszczyk, A. Nowak, F. Brz¦k, P. S. łuchowski, D. K¦dziera, and P. Tecmer, submitted to Comput. Phys. Commun., arXiv:2010.05485 (2020).

Organizatorem Kolokwium Czwartkowego jest Instytut Fizyki UMK w Toruniu.

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