Zobrazeno 1 - 10
of 2 058
pro vyhledávání: '"Susi, P."'
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 not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement employing a
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:
Diana Propst, Wael Joudi, Manuel Längle, Jacob Madsen, Clara Kofler, Barbara M. Mayer, David Lamprecht, Clemens Mangler, Lado Filipovic, Toma Susi, Jani Kotakoski
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-10 (2024)
Abstract Defect-engineered and even amorphous two-dimensional (2D) materials have recently gained interest due to properties that differ from their pristine counterparts. Since these properties are highly sensitive to the exact atomic structure, it i
Externí odkaz:
https://doaj.org/article/9b2d4573f8944ccfb8f98aaed5ba687f
Autor:
Min Huei Gan, Muhammad Junaid Farrukh, Long Chiau Ming, Ganesh Sritheran Paneerselvam, Omotayo Fatokun, Susi Ari Kristina
Publikováno v:
BMC Women's Health, Vol 24, Iss 1, Pp 1-11 (2024)
Abstract Background Women may lack awareness of the existence of Hormone Replacement Therapy (HRT), its benefits, and potential drawbacks. Furthermore, they may be uninformed about the treatability of menopausal symptoms. Consequently, there is a nee
Externí odkaz:
https://doaj.org/article/c07dfbee78834e6d949e13f67e8cd7e6
Publikováno v:
Veterinary World, Vol 17, Iss 9, Pp 2115-2123 (2024)
Background and Aim: Lymphatic filariasis (LF) is a vector-borne disease in various regions of Indonesia. The transmission dynamics within a locality are intricately linked to the presence of the pathogen (microfilaria), definitive host (humans), inte
Externí odkaz:
https://doaj.org/article/222c1e7f67e949e184a77ade87d7356a