Zobrazeno 1 - 10
of 5 096
pro vyhledávání: '"Kresse, A"'
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
Autor:
Schmiedmayer, Bernhard, Kresse, Georg
We develop a strategy that integrates machine learning and first-principles calculations to achieve technical accurate predictions of infrared spectra. Specifically, the methodology allows to predict infrared spectra for complex systems at finite tem
Externí odkaz:
http://arxiv.org/abs/2404.19674
Autor:
Liu, Yuanwu, Wang, Lirong, Hübner, René, Kresse, Johannes, Zhang, Xiaoming, Deconinick, Marielle, Vaynzof, Yana, Weidinger, Inez M., Eychmüller, Alexander
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at higher current
Externí odkaz:
http://arxiv.org/abs/2404.14427
We report modifications of the ph-AFQMC algorithm that allow the use of large time steps and reliable time step extrapolation. Our modified algorithm eliminates size-consistency errors present in the standard algorithm when large time steps are emplo
Externí odkaz:
http://arxiv.org/abs/2403.02542
Autor:
Janka, H. -Thomas, Kresse, Daniel
Publikováno v:
Astrophysics and Space Science (2024) 369:80
Neutron stars (NSs) are observed with high space velocities and elliptical orbits in binaries. The magnitude of these effects points to natal kicks that originate from asymmetries during the supernova (SN) explosions. Using a growing set of long-time
Externí odkaz:
http://arxiv.org/abs/2401.13817