Zobrazeno 1 - 10
of 14 836
pro vyhledávání: '"A. Susi"'
Autor:
Åström, Hugo, Lehtola, Susi
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have either not been systematic, having only looked at select atoms and/or select electronic configurations, or they have not used robust numer
Externí odkaz:
http://arxiv.org/abs/2408.11595
Autor:
Kobus, Jacek, Lehtola, Susi
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was originally publis
Externí odkaz:
http://arxiv.org/abs/2408.03679
Publikováno v:
J. Chem. Theory Comput. 20, 7144 (2024)
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene
Externí odkaz:
http://arxiv.org/abs/2405.18394
Autor:
Längle, Manuel, Mayer, Barbara Maria, Madsen, Jacob, Propst, Diana, Bo, Arixin, Kofler, Clara, Hana, Vinzent, Mangler, Clemens, Susi, Toma, Kotakoski, Jani
Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive correlation between
Externí odkaz:
http://arxiv.org/abs/2404.07166
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
Autor:
Lehtola, Susi
Recent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical reference wave functions, following the pioneering work of Richardson and co
Externí odkaz:
http://arxiv.org/abs/2309.14844
Autor:
Lehtola, Susi
Publikováno v:
J. Chem. Phys. 159, 180901 (2023)
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of computational algorith
Externí odkaz:
http://arxiv.org/abs/2309.02433
Autor:
Ramadhan, Andrian, Salim, Wilmar A, Argo, Teti Armiati, Furqon, Alhilal, Syaifudin, Yusuf, Sumaryati, Susi
Publikováno v:
Conservation & Society, 2024 Jan 01. 22(2), 63-73.
Externí odkaz:
https://www.jstor.org/stable/27324013
Autor:
Lehtola, Susi, Marques, Miguel A. L.
Publikováno v:
J. Chem. Phys. 159, 114116 (2023)
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented. However, a
Externí odkaz:
http://arxiv.org/abs/2307.07474
Autor:
Åström, Hugo, Lehtola, Susi
Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structure of atoms and molecules. However, the vast majority of molecular studies in the literature in such fields are carried out with Gaussian bas
Externí odkaz:
http://arxiv.org/abs/2307.02635