Zobrazeno 1 - 10
of 104
pro vyhledávání: '"Schindlmayr, Arno"'
Publikováno v:
Phys. Rev. B 104, 174110 (2021)
Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility $\chi^{(2)}$ of lithium niobate (LiNbO$_3$). Defect trapped polarons and bipolarons are found to strongly en
Externí odkaz:
http://arxiv.org/abs/2106.01145
Akademický článek
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Autor:
Schindlmayr, Arno
Publikováno v:
Phys. Rev. B 87, 075104 (2013)
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for
Externí odkaz:
http://arxiv.org/abs/1302.6368
Publikováno v:
Z. Phys. Chem. 224, 357 (2010)
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential
Externí odkaz:
http://arxiv.org/abs/1110.1596
Autor:
Schindlmayr, Arno
Publikováno v:
AIP Conf. Proc. 1176, 157 (2009)
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure within the r
Externí odkaz:
http://arxiv.org/abs/1109.2771
Publikováno v:
Phys. Rev. B 81, 125102 (2010)
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of response ma
Externí odkaz:
http://arxiv.org/abs/1003.0316
Publikováno v:
Phys. Rev. B 81, 054434 (2010)
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle spin-flip Ston
Externí odkaz:
http://arxiv.org/abs/1002.4897
Publikováno v:
Comput. Phys. Commun. 180, 347 (2009)
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and GW approx
Externí odkaz:
http://arxiv.org/abs/0811.2363
Autor:
Freysoldt, Christoph, Eggert, Philipp, Rinke, Patrick, Schindlmayr, Arno, Scheffler, Matthias
Publikováno v:
Phys. Rev. B 77, 235428 (2008)
In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have b
Externí odkaz:
http://arxiv.org/abs/0801.1714