Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Hapka, Michal"'
Autor:
Drwal, Daria, Matousek, Mikulas, Golub, Pavlo, Tucholska, Aleksandra, Hapka, Michał, Brabec, Jiri, Veis, Libor, Pernal, Katarzyna
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1 states. W
Externí odkaz:
http://arxiv.org/abs/2307.09075
Autor:
Hapka, Michał, Krzemińska, Agnieszka, Modrzejewski, Marcin, Przybytek, Michał, Pernal, Katarzyna
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of virtual (u
Externí odkaz:
http://arxiv.org/abs/2306.01547
Autor:
Posenitskiy, Evgeny, Chilkuri, Vijay Gopal, Ammar, Abdallah, Hapka, Michał, Pernal, Katarzyna, Shinde, Ravindra, Borda, Edgar Josué Landinez, Filippi, Claudia, Nakano, Kosuke, Kohulák, Otto, Sorella, Sandro, Castro, Pablo de Oliveira, Jalby, William, Rıós, Pablo López, Alavi, Ali, Scemama, Anthony
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave f
Externí odkaz:
http://arxiv.org/abs/2302.14793
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and two-electron r
Externí odkaz:
http://arxiv.org/abs/2210.09087
Autor:
Drwal, Daria, Beran, Pavel, Hapka, Michał, Modrzejewski, Marcin, Sokół, Adam, Veis, Libor, Pernal, Katarzyna
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the electronic stru
Externí odkaz:
http://arxiv.org/abs/2204.02340
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong elect
Externí odkaz:
http://arxiv.org/abs/2108.12803
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in particular
Externí odkaz:
http://arxiv.org/abs/2104.06891
Akademický článek
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Akademický článek
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Autor:
Hapka, Michał, Rajchel, Łukasz, Modrzejewski, Marcin, Schäffer, Rainer, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M.
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the wave functi
Externí odkaz:
http://arxiv.org/abs/1706.07982