Zobrazeno 1 - 10
of 234
pro vyhledávání: '"Kats, Daniel"'
We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles and iterative triples (DC-CCSDT) based on a tensor decomposition of the triples amplitudes. The triples amplitudes and residuals
Externí odkaz:
http://arxiv.org/abs/2408.16681
Autor:
Lavroff, Robert H., Kats, Daniel, Maschio, Lorenzo, Bogdanov, Nikolay, Alavi, Ali, Alexandrova, Anastassia N., Usvyat, Denis
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Defects in real solids, however, ca
Externí odkaz:
http://arxiv.org/abs/2406.03373
Publikováno v:
Faraday Discussions, 2024
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian.
Externí odkaz:
http://arxiv.org/abs/2404.07764
Autor:
Schraivogel, Thomas, Kats, Daniel
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new
Externí odkaz:
http://arxiv.org/abs/2401.11935
Autor:
Christlmaier, Evelin Martine, Schraivogel, Thomas, Ríos, Pablo López, Alavi, Ali, Kats, Daniel
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set [A. Tajti et
Externí odkaz:
http://arxiv.org/abs/2304.07006
Autor:
Schraivogel, Thomas, Christlmaier, Evelin Martine, Ríos, Pablo López, Alavi, Ali, Kats, Daniel
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at the level
Externí odkaz:
http://arxiv.org/abs/2303.12903
Autor:
Liao, Ke, Zhai, Huanchen, Christlmaier, Evelin Martine, Schraivogel, Thomas, Ríos, Pablo López, Kats, Daniel, Alavi, Ali
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular systems. Transc
Externí odkaz:
http://arxiv.org/abs/2211.00173
Autor:
Dobrautz, Werner, Katukuri, Vamshi M., Bogdanov, Nikolay A., Kats, Daniel, Manni, Giovanni Li, Alavi, Ali
A novel combined unitary and symmetric group approach is used to study the spin-$\frac{1}{2}$ Heisenberg model and related Fermionic systems in a spin-adapted representation, using a linearly-parameterised Ansatz for the many-body wave function. We s
Externí odkaz:
http://arxiv.org/abs/2112.09594
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster with single
Externí odkaz:
http://arxiv.org/abs/2109.11182
Autor:
Kats, Daniel J., Donelan, Karen, Banerjee, Souvik, de Graaf, Gert, Skladzien, Ellen, Hooper, Brian Takashi, Mordi, Rose, Mykhailenko, Tetiana, Buckley, Frank, Santoro, Stephanie L., Patsiogiannis, Vasiliki, Krell, Kavita, Haugen, Kelsey, Skotko, Brian G.
Publikováno v:
In Genetics in Medicine May 2024 26(5)
