Zobrazeno 1 - 10
of 5 204
pro vyhledávání: '"A. Kresse"'
Autor:
Cao, Yu, Wang, Jiantao, Liu, Mingfeng, Liu, Yan, Ma, Hui, Franchini, Cesare, Sun, Yan, Kresse, Georg, Chen, Xing-Qiu, Liu, Peitao
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development of an effi
Externí odkaz:
http://arxiv.org/abs/2412.00484
Autor:
Wang, Yanyong, Engel, Manuel, Lane, Christopher, Miranda, Henrique, Hou, Lin, Barbiellini, Bernardo, Markiewicz, Robert S., Zhu, Jian-Xin, Kresse, Georg, Bansil, Arun, Sun, Jianwei, Zhang, Ruiqi
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy
Externí odkaz:
http://arxiv.org/abs/2411.08192
Autor:
Varrassi, Lorenzo, Ellinger, Florian, Flage-Larsen, Espen, Wolloch, Michael, Kresse, Georg, Marzari, Nicola, Franchini, Cesare
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in high-throughput s
Externí odkaz:
http://arxiv.org/abs/2410.15948
Autor:
A. Andorfer, M. Hiebler-Ragger, P. Kaufmann, E. Pollheimer, L. Gaiswinkler, H.-F. Unterrainer, H.-P. Kapfhammer, A. Kresse
Publikováno v:
European Psychiatry, Vol 65, Pp S245-S245 (2022)
Introduction The evidence for the positive effects of mindfulness-based interventions on psychological well-being and physical health has been convincing in recent years. As a specific form of such an intervention, the Mindful Self-Compassion (MSC) t
Externí odkaz:
https://doaj.org/article/37776b82f67f42199bf1514872b87c75
Autor:
Unzog, Martin, Tal, Alexey, Melo, Pedro, Senga, Ryosuke, Suenaga, Kazu, Pichler, Thomas, Kresse, Georg
We investigate the relationship between the K-edge fine structure of isolated single-wall carbon nanotubes (SWCNTs) and the Van Hove singularities (VHSs) in the conduction band density of states. To this end, we model X-ray absorption spectra of SWCN
Externí odkaz:
http://arxiv.org/abs/2409.17619
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and physical chemists
Externí odkaz:
http://arxiv.org/abs/2409.11000
This paper introduces a new version of the smoothly trimmed mean with a more general version of weights, which can be used as an alternative to the classical trimmed mean. We derive its asymptotic variance and to further investigate its properties we
Externí odkaz:
http://arxiv.org/abs/2409.05631
Autor:
Romano, Salvatore, de Hijes, Pablo Montero, Meier, Matthias, Kresse, Georg, Franchini, Cesare, Dellago, Christoph
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In this stud
Externí odkaz:
http://arxiv.org/abs/2408.11538
This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic interactions. The
Externí odkaz:
http://arxiv.org/abs/2406.17595
Autor:
Hütner, Johanna I., Conti, Andrea, Kugler, David, Mittendorfer, Florian, Kresse, Georg, Schmid, Michael, Diebold, Ulrike, Balajka, Jan
Publikováno v:
Science 385, 6714, 1241-1244 (2024)
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic force microsc
Externí odkaz:
http://arxiv.org/abs/2405.19263