Zobrazeno 1 - 10
of 78
pro vyhledávání: '"Dvorak, Marc"'
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for
Externí odkaz:
http://arxiv.org/abs/2202.10268
We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density-functional theory we investigate the atomic and electronic structure of the tetragonal (I4cm) phase of MAPbI3. We analysed su
Externí odkaz:
http://arxiv.org/abs/2108.10523
Autor:
Kumar, Avijit, Banerjee, Kaustuv, Ervasti, Mikko M., Kezilebieke, Shawulienu, Dvorak, Marc, Rinke, Patrick, Harju, Ari, Liljeroth, Peter
Publikováno v:
ACS Nano 15(6), 9945 (2021)
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning tunneling mi
Externí odkaz:
http://arxiv.org/abs/2102.09275
Autor:
Dvorak, Marc
We propose a reinterpretation and reformulation of the single-particle Green's function in nonrelativistic quantum many-body theory with an emphasis on normalization. By downfolding a correlation function covering all of Fock space into the observabl
Externí odkaz:
http://arxiv.org/abs/2101.00994
Autor:
Dvorak, Marc
We argue that the exact single-particle Green's function ($G$) in quantum many-body theory does not conserve particle number because the single-particle basis is incomplete. We conclude that the exact $G$ is not a probability amplitude and is not $\P
Externí odkaz:
http://arxiv.org/abs/2101.00704
The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3 ) is studied. Using first-principles methods, we investigate the atomic and electronic structure of cubic ({\alpha}) and orthorhombic ({\gamma}) CsPbI3 . For both p
Externí odkaz:
http://arxiv.org/abs/2011.04269
Autor:
Dvorak, Marc, Rinke, Patrick
We present an ab-initio dynamical configuration interaction (DCI) study of free- and Mg-porphyrin. DCI is a recently developed active space theory based on the L\"owdin downfolding technique. In the active space, static correlation is described exact
Externí odkaz:
http://arxiv.org/abs/2006.09827
Publikováno v:
Front. Chem. 7:377 (2019)
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations
Externí odkaz:
http://arxiv.org/abs/1912.04893
Publikováno v:
Nano Lett. 19, 4614-4619 (2019)
We investigate the spectral evolution in different metal phthalocyanine molecules on NbSe$_2$ surface using scanning tunnelling microscopy (STM) as a function of the coupling with the substrate. For manganese phthalocyanine (MnPc), we demonstrate a s
Externí odkaz:
http://arxiv.org/abs/1811.11591
Autor:
Dvorak, Marc, Rinke, Patrick
Publikováno v:
Phys. Rev. B 99, 115134 (2019)
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we use full
Externí odkaz:
http://arxiv.org/abs/1810.12009