Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Certik, Ondrej"'
Autor:
Čertík, Ondřej
In the present work we study ab-initio electronic structure calculations in real space using density functional theory (DFT), finite elements and pseudopotentials. We summarize the theory and full ab-initio derivation of all equations in finite eleme
Externí odkaz:
http://www.nusl.cz/ntk/nusl-294720
Autor:
Čertík, Ondřej, Pask, John E., Fernando, Isuru, Goswami, Rohit, Sukumar, N., Collins, Lee A., Manzini, Gianmarco, Vackář, Jiří
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and th
Externí odkaz:
http://arxiv.org/abs/2307.05856
Autor:
Kedward, Laurence, Aradi, Balint, Certik, Ondrej, Curcic, Milan, Ehlert, Sebastian, Engel, Philipp, Goswami, Rohit, Hirsch, Michael, Lozada-Blanco, Asdrubal, Magnin, Vincent, Markus, Arjen, Pagone, Emanuele, Pribec, Ivan, Richardson, Brad, Snyder, Harris, Urban, John, Vandenplas, Jeremie
Publikováno v:
Comput. Sci. Eng. 24 (2022) 63-72
A community of developers has formed to modernize the Fortran ecosystem. In this article, we describe the high-level features of Fortran that continue to make it a good choice for scientists and engineers in the 21st century. Ongoing efforts include
Externí odkaz:
http://arxiv.org/abs/2203.15110
Autor:
Curcic, Milan, Čertík, Ondřej, Richardson, Brad, Ehlert, Sebastian, Kedward, Laurence, Markus, Arjen, Pribec, Ivan, Vandenplas, Jérémie
Fortran is the oldest high-level programming language that remains in use today and is one of the dominant languages used for compute-intensive scientific and engineering applications. However, Fortran has not kept up with the modern software develop
Externí odkaz:
http://arxiv.org/abs/2109.07382
Autor:
Čertík, Ondřej, Pask, John E., Fernando, Isuru, Goswami, Rohit, Sukumar, N., Collins, Lee. A., Manzini, Gianmarco, Vackář, Jiří
Publikováno v:
In Computer Physics Communications April 2024 297
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This model is a fun
Externí odkaz:
http://arxiv.org/abs/1804.00986
Akademický článek
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A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a
Externí odkaz:
http://arxiv.org/abs/1209.1752
Autor:
Certik, Ondrej
In the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electronic structure calculations using a Density Functional Theory (DFT) comb
Externí odkaz:
http://arxiv.org/abs/0710.3408
Autor:
Certik, Ondrej
We show a very simple yet rigorous derivation of the invariance of the space-time interval (and hence the whole special relativity) just from the isotropy, homogeneity and a principle of relativity, without the need of the speed of light axiom. This
Externí odkaz:
http://arxiv.org/abs/0710.3398