Zobrazeno 1 - 10
of 83 958
pro vyhledávání: '"electronic structure calculations"'
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces. This stud
Externí odkaz:
http://arxiv.org/abs/2410.17866
Autor:
Cangi, Attila, Fiedler, Lenz, Brzoza, Bartosz, Shah, Karan, Callow, Timothy J., Kotik, Daniel, Schmerler, Steve, Barry, Matthew C., Goff, James M., Rohskopf, Andrew, Vogel, Dayton J., Modine, Normand, Thompson, Aidan P., Rajamanickam, Sivasankaran
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atom
Externí odkaz:
http://arxiv.org/abs/2411.19617
Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is currently establishing as a promising material for solid-s
Externí odkaz:
http://arxiv.org/abs/2410.00230
In recent years, a new kind of accelerated hardware has gained popularity in the Artificial Intelligence (AI) and Machine Learning (ML) communities which enables extremely high-performance tensor contractions in reduced precision for deep neural netw
Externí odkaz:
http://arxiv.org/abs/2404.19163
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Autor:
Stishenko, Pavel, McSloy, Adam, Onat, Berk, Hourahine, Ben, Maurer, Reinhard J., Kermode, James R., Logsdail, Andrew
Publikováno v:
J. Chem. Phys. 161, 012502 (2024)
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure calculations
Externí odkaz:
http://arxiv.org/abs/2403.15625
Autor:
Rothchild, Daniel, Rosen, Andrew S., Taw, Eric, Robinson, Connie, Gonzalez, Joseph E., Krishnapriyan, Aditi S.
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by their potent
Externí odkaz:
http://arxiv.org/abs/2311.01491
Autor:
Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer
Publikováno v:
Journal of Chemical Physics 160, 092503 (2024)
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function
Externí odkaz:
http://arxiv.org/abs/2310.14776
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