Zobrazeno 1 - 10
of 1 041
pro vyhledávání: '"Kresse G"'
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 15, 4921-4932
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate modifications of the
Externí odkaz:
http://arxiv.org/abs/2303.04256
Optical conductivity of an interacting polaron gas is calculated within an extended random phase approximation which takes into account mixing of collective excitations of the electron gas with LO phonons. This mixing is important for the optical res
Externí odkaz:
http://arxiv.org/abs/1912.03062
Autor:
Kresse G.
Publikováno v:
EPJ Web of Conferences, Vol 14, p 01004 (2011)
Externí odkaz:
https://doaj.org/article/5c48ae88eb544c93b90938db6d708814
Autor:
Kresse G.
Publikováno v:
EPJ Web of Conferences, Vol 14, p 01006 (2011)
Externí odkaz:
https://doaj.org/article/9da625950299409f8aeb3725942f402a
Publikováno v:
Journal of Superconductivity and Novel Magnetism 32, 2739-2744 (2019)
The dielectric function method for superconductivity has been applied to SrTiO$_{3}$ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional theory ca
Externí odkaz:
http://arxiv.org/abs/1811.11656
Publikováno v:
Phys. Rev. Materials 1, 060803 (2017)
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage and reactiv
Externí odkaz:
http://arxiv.org/abs/1708.09225
Publikováno v:
J. Chem. Phys. 147, 034110 (2017)
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for defect st
Externí odkaz:
http://arxiv.org/abs/1703.10077
Publikováno v:
Eur. Phys. J. Special Topics 226, 2565 (2017)
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implement
Externí odkaz:
http://arxiv.org/abs/1703.08446
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian basis set re
Externí odkaz:
http://arxiv.org/abs/1609.03770
Publikováno v:
Phys. Rev. Applied 3, 064005 (2015)
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a meaningful result
Externí odkaz:
http://arxiv.org/abs/1501.03674