Zobrazeno 1 - 10
of 325
pro vyhledávání: '"Carrete, Jesús"'
Autor:
Herráiz-López, Víctor, Roca-Jerat, Sebastián, Gallego, Manuel, Ferrández, Ramón, Carrete, Jesús, Zueco, David, Román-Roche, Juan
We study the ground-state phase diagram of an unfrustrated antiferromagnetic Ising chain with longitudinal and transverse fields in the full range of interactions: from all-to-all to nearest-neighbors. First, we solve the model analytically in the st
Externí odkaz:
http://arxiv.org/abs/2409.02165
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe a neural-
Externí odkaz:
http://arxiv.org/abs/2408.02429
We employ a neural-network architecture based on the Vision Transformer (ViT) architecture to find the ground states of quantum long-range models, specifically the transverse-field Ising model for spin-1/2 chains across different interaction regimes.
Externí odkaz:
http://arxiv.org/abs/2407.04773
Autor:
Bichelmaier, Sebastian, Carrete, Jesús, Wanzenböck, Ralf, Buchner, Florian, Madsen, Georg K. H.
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed studies q
Externí odkaz:
http://arxiv.org/abs/2406.10542
Publikováno v:
Journal of Physical Chemistry C 128, 1709 (2024)
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important role. At the
Externí odkaz:
http://arxiv.org/abs/2310.09405
Autor:
Kundu, Ashis, Chen, Yani, Yang, Xiaolong, Meng, Fanchen, Carrete, Jesús, Kabir, Mukul, Madsen, Georg K. H., Li, Wu
Publikováno v:
Phys. Rev. Lett. 132, 116301 (2024)
Recent theoretical and experimental research suggests that $\theta$-TaN is a semimetal with high thermal conductivity ($\kappa$), primarily due to the contribution of phonons ($\kappa_\texttt{ph}$). By using first-principles calculations, we show a n
Externí odkaz:
http://arxiv.org/abs/2307.15407
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and efficient workfl
Externí odkaz:
http://arxiv.org/abs/2302.08805
Publikováno v:
Phys. Rev. B 106, 014308 (2022)
We investigate the features arising from hydrodynamic effects in graphene and phosphorene devices with finite heat sources, using ab initio calculations to go beyond Callaway's model and inform a full linearized scattering operator, and solving the p
Externí odkaz:
http://arxiv.org/abs/2203.05293
We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work with nanosy
Externí odkaz:
http://arxiv.org/abs/2202.00505
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its temperature-dependent behavi
Externí odkaz:
http://arxiv.org/abs/2110.04771