Zobrazeno 1 - 10
of 10 227
pro vyhledávání: '"Lehtola, A"'
Autor:
Nyyssönen, Jukka
Publikováno v:
Lähihistoria
Saamenkulttuurin emeritusprofessori Veli-Pekka Lehtolan tuotanto on sekä kattava että johdonmukainen painottaessaan saamelaisten historiallista toimijuutta ja historioiden moninaisuutta. Tässä kirjallisuuskatsauksessa tarkastelen hänen tapaansa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=a89337edbe55::4d10f6ab33c3d349f90a218c07cd9d45
https://lahihistoria.journal.fi/article/view/131055
https://lahihistoria.journal.fi/article/view/131055
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:
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
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:
Lehtola, Susi
Publikováno v:
J. Chem. Theory Comput. 19, 2502 (2023)
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To reach the b
Externí odkaz:
http://arxiv.org/abs/2302.06284
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