Zobrazeno 1 - 10
of 574
pro vyhledávání: '"Draxl, Claudia"'
We investigate the influence of vibrational screening on the excitonic and optical properties of solids based on first-principles electronic-structure calculations. We solve the Bethe-Salpeter equation - the state-of-the-art description of excitons -
Externí odkaz:
http://arxiv.org/abs/2409.15099
Autor:
Zhang, Yujing, Han, Zhong-Kang, Zhu, Beien, Hu, Xiaojuan, Troppenz, Maria, Riga-monti, Santiago, Li, Hui, Draxl, Claudia, Ganduglia-Pirovano, M. Verónica, Gao, Yi
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses a significant challenge due to the vast number of electronic configur
Externí odkaz:
http://arxiv.org/abs/2406.15956
Autor:
Speckhard, Daniel T., Bechtel, Tim, Ghiringhelli, Luca M., Kuban, Martin, Rigamonti, Santiago, Draxl, Claudia
Big data has ushered in a new wave of predictive power using machine learning models. In this work, we assess what {\it big} means in the context of typical materials-science machine-learning problems. This concerns not only data volume, but also dat
Externí odkaz:
http://arxiv.org/abs/2405.11404
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model, density-functi
Externí odkaz:
http://arxiv.org/abs/2404.16494
Computational materials science produces large quantities of data, both in terms of high-throughput calculations and individual studies. Extracting knowledge from this large and heterogeneous pool of data is challenging due to the wide variety of com
Externí odkaz:
http://arxiv.org/abs/2403.10470
Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devising better algorithms that can accomplish the same tasks with enhance
Externí odkaz:
http://arxiv.org/abs/2403.04351
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
Autor:
Protik, Nakib H., Draxl, Claudia
The Tamura model is a particular type of 1$^{\text{st}}$ Born approximation of the phonon-isotope scattering problem. The expression for the mode-resolved phonon-isotope scattering rates in this model, derived in 1983, is still widely used in ab init
Externí odkaz:
http://arxiv.org/abs/2401.04473
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-component and
Externí odkaz:
http://arxiv.org/abs/2310.18223
Autor:
Pela, Ronaldo Rodrigues, Vona, Cecilia, Lubeck, Sven, Alex, Ben, Oliva, Ignacio Gonzalez, Draxl, Claudia
Publikováno v:
npj Comput Mater 10, 77 (2024)
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and electron-hole i
Externí odkaz:
http://arxiv.org/abs/2310.04198