Zobrazeno 1 - 10
of 2 707
pro vyhledávání: '"Thygesen P"'
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the PBE and P
Externí odkaz:
http://arxiv.org/abs/2411.10790
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surface to volume ratio and composition of low-cost, abundant elements. Whil
Externí odkaz:
http://arxiv.org/abs/2410.06876
The generation and manipulation of non-classical light states is central to emerging quantum technologies. Color centers in insulating crystals have been extensively studied for single-photon generation, but organic molecules immobilized on substrate
Externí odkaz:
http://arxiv.org/abs/2410.02292
Autor:
Thygesen, Erica, Rodriguez, Joseph E., De Beurs, Zoë L., Vanderburg, Andrew, Livingston, John H., Irwin, Jonathon, Venner, Alexander, Cretignier, Michael, Collins, Karen A., Bieryla, Allyson, Charbonneau, David, Crossfield, Ian J. M., Dumusque, Xavier, Kielkopf, John, Latham, David W., Werner, Michael
K2-2 b/HIP 116454 b, the first exoplanet discovery by K2 during its Two-Wheeled Concept Engineering Test, is a sub-Neptune (2.5 $\pm$ 0.1 $R_\oplus$, 9.7 $\pm$ 1.2 $M_\oplus$) orbiting a relatively bright (KS = 8.03) K-dwarf on a 9.1 day period. Unfo
Externí odkaz:
http://arxiv.org/abs/2409.07019
Excitons in van der Waals heterostructures come in many different forms. In bilayer structures, the electron and hole may be localized on the same layer or they may be separated forming an interlayer exciton with a finite out-of-plane dipole moment.
Externí odkaz:
http://arxiv.org/abs/2406.09809
Autor:
Tohidi, Seyed Shahabaldin, Ritschel, Tobias K. S., Tsaousoglou, Georgios, Thygesen, Uffe Høgsbro, Madsen, Henrik
Demand-side management provides a great potential for improving the efficiency and reliability of energy systems. This requires a mechanism to connect the market level and the demand side. The flexibility function is a novel approach that bridges the
Externí odkaz:
http://arxiv.org/abs/2405.15099
Autor:
Lee, Jeonghan, Wang, Haiyuan, Park, Keun-Yeol, Huh, Soonsang, Kim, Donghan, Yu, Mihyang, Kim, Changyoung, Thygesen, Kristian Sommer, Lee, Jieun
Quantum emitters in solid-state materials are highly promising building blocks for quantum information processing and communication science. Recently, single-photon emission from van der Waals materials has been reported in transition metal dichalcog
Externí odkaz:
http://arxiv.org/abs/2403.09099
Large language models (LLMs) have attracted significant attention for potential applications in digital health, while their application in mental health is subject to ongoing debate. This systematic review aims to evaluate the usage of LLMs in mental
Externí odkaz:
http://arxiv.org/abs/2403.15401
Publikováno v:
2D Mater. 11 035030 (2024)
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1 eV/atom of the
Externí odkaz:
http://arxiv.org/abs/2402.02783
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Autor:
Evans, Matthew L., Bergsma, Johan, Merkys, Andrius, Andersen, Casper W., Andersson, Oskar B., Beltrán, Daniel, Blokhin, Evgeny, Boland, Tara M., Balderas, Rubén Castañeda, Choudhary, Kamal, Díaz, Alberto Díaz, García, Rodrigo Domínguez, Eckert, Hagen, Eimre, Kristjan, Montero, María Elena Fuentes, Krajewski, Adam M., Mortensen, Jens Jørgen, Duarte, José Manuel Nápoles, Pietryga, Jacob, Qi, Ji, Carrillo, Felipe de Jesús Trejo, Vaitkus, Antanas, Yu, Jusong, Zettel, Adam, de Castro, Pedro Baptista, Carlsson, Johan, Cerqueira, Tiago F. T., Divilov, Simon, Hajiyani, Hamidreza, Hanke, Felix, Jose, Kevin, Oses, Corey, Riebesell, Janosh, Schmidt, Jonathan, Winston, Donald, Xie, Christen, Yang, Xiaoyu, Bonella, Sara, Botti, Silvana, Curtarolo, Stefano, Draxl, Claudia, Cobas, Luis Edmundo Fuentes, Hospital, Adam, Liu, Zi-Kui, Marques, Miguel A. L., Marzari, Nicola, Morris, Andrew J., Ong, Shyue Ping, Orozco, Modesto, Persson, Kristin A., Thygesen, Kristian S., Wolverton, Chris, Scheidgen, Markus, Toher, Cormac, Conduit, Gareth J., Pizzi, Giovanni, Gražulis, Saulius, Rignanese, Gian-Marco, Armiento, Rickard
Publikováno v:
Digital Discovery, 2024, 3, 1509-1533
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical
Externí odkaz:
http://arxiv.org/abs/2402.00572