Zobrazeno 1 - 10
of 109
pro vyhledávání: '"Schaefer, Tobias"'
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids. The well-known Pipek-Mezey (PM) functional in combination with intrinsic atomic orbitals (IAOs) as projectors is emp
Externí odkaz:
http://arxiv.org/abs/2409.18212
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
Autor:
Schäfer, Tobias
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this work, we pro
Externí odkaz:
http://arxiv.org/abs/2408.14237
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
Matrix evolution equations occur in many applications, such as dynamical Lyapunov/Sylvester systems or Riccati equations in optimization and stochastic control, machine learning or data assimilation. In many cases, their tightest stability condition
Externí odkaz:
http://arxiv.org/abs/2406.13761
Publikováno v:
Physical Review Letters 133, 077202, 2024
Recently, Josserand et al. proposed a stochastic nonlinear Schroedinger model for finite-time singularity-mediated turbulence [Phys. Rev. Fluids 5, 054607 (2020)]. Here, we use instanton calculus to quantify the effect of extreme fluctuations on the
Externí odkaz:
http://arxiv.org/abs/2401.16264
Publikováno v:
Journal of Chemical Physics (Vol.160, Issue 5), 2024
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb integrals under pe
Externí odkaz:
http://arxiv.org/abs/2310.13608
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
Publikováno v:
The Journal of Physical Chemistry Letters , 6277 (2021)
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common parameter-dependent one-ele
Externí odkaz:
http://arxiv.org/abs/2112.02850
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