Zobrazeno 1 - 10
of 1 936
pro vyhledávání: '"Lehtola, A"'
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:
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:
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
Autor:
Schattenberg, Caspar J., Wodyński, Artur, Åström, Hugo, Sundholm, Dage, Kaupp, Martin, Lehtola, Susi
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized gradient approximation (GGA), m
Externí odkaz:
http://arxiv.org/abs/2306.13407
Autor:
Lehtola, Susi
Publikováno v:
J. Chem. Theory Comput. 19, 6242 (2023)
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any form [J. Chem
Externí odkaz:
http://arxiv.org/abs/2306.11039
Autor:
Lehtola, Susi
Publikováno v:
J. Chem. Theory Comput. 19, 4033 (2023)
F. Gygi recently suggested an analytic, norm-conserving, regularized nuclear potential to enable all-electron plane-wave calculations [J. Chem. Theory Comput. 2023, 19, 1300--1309]. This potential $V(r)$ is determined by inverting the Schr\"odinger e
Externí odkaz:
http://arxiv.org/abs/2302.09557