Zobrazeno 1 - 10
of 62
pro vyhledávání: '"Irmler, Andreas"'
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 investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To this end,
Externí odkaz:
http://arxiv.org/abs/2402.15907
Autor:
Irmler, Andreas, Kanakagiri, Raghavendra, Ohlmann, Sebastian T., Solomonik, Edgar, Grüneis, Andreas
We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nodes. The key idea is to define processor grids that optimize intra-/int
Externí odkaz:
http://arxiv.org/abs/2307.08829
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples (CCSD(T)) meth
Externí odkaz:
http://arxiv.org/abs/2303.16957
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC for solid
Externí odkaz:
http://arxiv.org/abs/2204.06361
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
Publikováno v:
Phys. Rev. Lett. 123, 156401 (2019)
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual counterparts that capture significant long- and short-ranged interelect
Externí odkaz:
http://arxiv.org/abs/1903.05458