Zobrazeno 1 - 10
of 749
pro vyhledávání: '"VILA, F."'
Autor:
Kas, J. J., Vila, F. D., Pemmaraju, C. D., Prange, M. P., Persson, K. A., Yang, R. X., Rehr, J. J.
Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the UV-VIS to hard x-ray wa
Externí odkaz:
http://arxiv.org/abs/2108.10981
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (XES), inelastic x-ray scattering, and electron energy loss spectra (EEL
Externí odkaz:
http://arxiv.org/abs/2106.13334
Publikováno v:
J. Chem. Theory Comput. 2020, 16, 11, 6983-6992
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the coupled-cluster
Externí odkaz:
http://arxiv.org/abs/2006.07477
Akademický článek
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Autor:
Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S. A., Rehr, J., Yabana, K., Prendergast, David
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-g
Externí odkaz:
http://arxiv.org/abs/1710.08573
Autor:
Gilmore, K., Vinson, John, Shirley, E. L., Prendergast, D., Pemmaraju, C. D., Kas, J. J., Vila, F. D., Rehr, J. J.
Publikováno v:
Computer Physics Communications, v. 197, pp. 109 (2015)
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering spectra (N/RIXS)
Externí odkaz:
http://arxiv.org/abs/1601.07728
Publikováno v:
In Talanta 1 January 2020 206
X-ray photoemission spectra generally exhibit satellite features in addition to the quasi-particle peaks due to many-body excitations, which have been of considerable theoretical and experimental interest. However, the satellites attributed to charge
Externí odkaz:
http://arxiv.org/abs/1408.2508
We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Green's function and
Externí odkaz:
http://arxiv.org/abs/1407.6408
Autor:
Rehr, J. J., Vila, F. D.
We investigate the effects of "dynamic structural disorder" (DSD) on the behavior of supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials, nano-scal
Externí odkaz:
http://arxiv.org/abs/1309.1493