Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Gallo, Alejandro"'
Autor:
Moerman, Evgeny, Gallo, Alejandro, Irmler, Andreas, Schäfer, Tobias, Hummel, Felix, Grüneis, Andreas, Scheffler, Matthias
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasi-particle energie
Externí odkaz:
http://arxiv.org/abs/2409.03721
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research fields. Ho
Externí odkaz:
http://arxiv.org/abs/2407.01442
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elements of randomness and determinism, our algorithm achieves a favorable
Externí odkaz:
http://arxiv.org/abs/2405.16962
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation energies of the X
Externí odkaz:
http://arxiv.org/abs/2306.11669
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the coupled cl
Externí odkaz:
http://arxiv.org/abs/2111.06203
Publikováno v:
J. Chem. Phys. 155, 244103 (2021)
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of various ty
Externí odkaz:
http://arxiv.org/abs/2110.06035
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation energy tha
Externí odkaz:
http://arxiv.org/abs/2103.06788
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in alkaline
Externí odkaz:
http://arxiv.org/abs/2010.15071