Zobrazeno 1 - 10
of 2 937
pro vyhledávání: '"Rinke P"'
Autor:
Azizi, Maryam, Delesma, Francisco A., Giantomassi, Matteo, Zavickis, Davis, Kuisma, Mikael, Thyghesen, Kristian, Golze, Dorothea, Buccheri, Alexander, Zhang, Min-Ye, Rinke, Patrick, Draxl, Claudia, Gulans, Andris, Gonze, Xavier
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT) calculation ar
Externí odkaz:
http://arxiv.org/abs/2411.19701
Active learning (AL) has shown promise for being a particularly data-efficient machine learning approach. Yet, its performance depends on the application and it is not clear when AL practitioners can expect computational savings. Here, we carry out a
Externí odkaz:
http://arxiv.org/abs/2408.11191
Autor:
Esteki, Ardeshir, Riazimehr, Sarah, Piacentini, Agata, Knoops, Harm, Macco, Bart, Otto, Martin, Rinke, Gordon, Wang, Zhenxing, Ran, Ke, Mayer, Joachim, Grundmann, Annika, Kalisch, Holger, Heuken, Michael, Vescan, Andrei, Neumaier, Daniel, Daus, Alwin, Lemme, Max C.
Two-dimensional materials (2DMs) have been widely investigated because of their potential for heterogeneous integration with modern electronics. However, several major challenges remain, such as the deposition of high-quality dielectrics on 2DMs and
Externí odkaz:
http://arxiv.org/abs/2408.07183
Autor:
Sandström, Hilda, Rinke, Patrick
The formation of aerosol particles in the atmosphere impacts air quality and climate change, but many of the organic molecules involved remain unknown. Machine learning could aid in identifying these compounds through accelerated analysis of molecula
Externí odkaz:
http://arxiv.org/abs/2406.18171
Autor:
Azizi, Maryam, Wilhelm, Jan, Golze, Dorothea, Delesma, Francisco A., Panadés-Barrueta, Ramón L., Rinke, Patrick, Giantomassi, Matteo, Gonze, Xavier
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and frequency domain, for example inhomogeneous Fourier transforms or analytic
Externí odkaz:
http://arxiv.org/abs/2403.06709
This study explores the integration of the hyper-power sequence, a method commonly employed for approximating the Moore-Penrose inverse, to enhance the effectiveness of an existing preconditioner. The approach is closely related to polynomial precond
Externí odkaz:
http://arxiv.org/abs/2311.06926
Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in localized b
Externí odkaz:
http://arxiv.org/abs/2310.11058
Autor:
Robert Kaba Alhassan, Maxwell Akwasi Antwi, Gifty Sunkwa-Mills, Bonifacia Benefo Agyei, Aafke de Graaff, Tobias F Rinke de Wit, Edward Nketiah-Amponsah
Publikováno v:
BMC Health Services Research, Vol 24, Iss 1, Pp 1-17 (2024)
Abstract Introduction In low- and-middle-income-countries (LMICs) like Ghana, universal access to quality healthcare remains a mirage and this undermines achievement of sustainable development goal (SDG) 3. The SafeCare Quality Improvement (QI) progr
Externí odkaz:
https://doaj.org/article/41cc6a893f0047f68c0afc91441a11b3
Aerosols found in the atmosphere affect the climate and worsen air quality. To mitigate these adverse impacts, aerosol formation and aerosol chemistry in the atmosphere need to be better mapped out and understood. Currently, mass spectrometry is the
Externí odkaz:
http://arxiv.org/abs/2309.02268
Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density functional theory t
Externí odkaz:
http://arxiv.org/abs/2306.17745