Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Martin Mrovec"'
Autor:
Martin Mrovec
Publikováno v:
Advances in Electrical and Electronic Engineering, Vol 15, Iss 2, Pp 314-321 (2017)
This paper deals with a tensor representation of the Slater-type orbital basis functions. Localized basis systems are primarily used in electronic structure calculations. A choice of the system is usually limited to Gaussian-type orbitals due to the
Externí odkaz:
https://doaj.org/article/4784412dd30f47f7baa515b00b498a0f
Autor:
J. A. Berger, Martin Mrovec
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2021, 42 (7), pp.492-504. ⟨10.1002/jcc.26472⟩
Journal of Computational Chemistry, 2021, 42 (7), pp.492-504. ⟨10.1002/jcc.26472⟩
Journal of Computational Chemistry, Wiley, 2021, 42 (7), pp.492-504. ⟨10.1002/jcc.26472⟩
Journal of Computational Chemistry, 2021, 42 (7), pp.492-504. ⟨10.1002/jcc.26472⟩
A local optimization algorithm for solving the Kohn-Sham equations is presented. It is based on a direct minimization of the energy functional under the equality constraints representing the Grassmann Manifold. The algorithm does not require an eigen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9340e6e9d1b37c7fb9f404331a100974
https://hal.archives-ouvertes.fr/hal-03157254
https://hal.archives-ouvertes.fr/hal-03157254
Autor:
Martin Mrovec
Publikováno v:
Applications of Mathematics. 62:679-698
The paper focuses on a low-rank tensor structured representation of Slatertype and Hydrogen-like orbital basis functions that can be used in electronic structure calculations. Standard packages use the Gaussian-type basis functions which allow us to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2f2e8669841aff96176d3253f59de3d
https://doi.org/10.21136/am.2017.0177-17
https://doi.org/10.21136/am.2017.0177-17
Publikováno v:
Procedia Engineering. 190:243-247
The present paper discusses bond strength between reinforcing steel and three types of concretes. The first type of concrete was concrete based on Portland cement. Two concretes were prepared - the first with a low content of cement and the second wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28374516ec67a8bac20028a23f72d5b8
https://doi.org/10.1016/j.proeng.2017.05.333
https://doi.org/10.1016/j.proeng.2017.05.333
Autor:
Martin Mrovec
Publikováno v:
Lecture Notes in Electrical Engineering ISBN: 9783030149062
The aim of the paper is to compare the convergence of chosen numerical methods, namely the Direct Inversion of the Iterative Subspace and the Inexact Restoration Method, for solving the nonlinear eigenvalue problem occurring in the electronic structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::723f268c2bc9847456a893dfc9fd41e1
https://doi.org/10.1007/978-3-030-14907-9_45
https://doi.org/10.1007/978-3-030-14907-9_45