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Real-space ab-initio electronic structure calculations using SfePy
We present the recent developments for ab-initio calculations of electronic states within the framework of density-functional theory and environment-reflecting pseudopotentials, based on the open source finite elem...
BE - Teoretická fyzika
- 2015 •
- O
Rok uplatnění
O - Ostatní výsledky
Ab initio electronic structure calculations of metal-vacuum-metal junctions in nonequilibrium situations
Ab initio electronic structure calculations of metal-vacuum-metal junctions in nonequilibrium situations......
BM - Fyzika pevných látek a magnetismus
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ab-initio calculations of electron structure of surfaces - a study of adsorbtion studies of CO on PtCo(111)
Ab-initio calculations of electron structure of surfaces - a study of adsorbtion studies of CO on PtCo(111)......
BM - Fyzika pevných látek a magnetismus
- 2000 •
- D
Rok uplatnění
D - Stať ve sborníku
Application of Ab Initio Electronic Structure Calculations in CALPHAD Method
In our contribution, we summarize and generalize our recent results of application of ab initio electronic structure calculations in determination of phase equilibria in transition-metal systems containing...
BM - Fyzika pevných látek a magnetismus
- 2004 •
- D
Rok uplatnění
D - Stať ve sborníku
Determination of the electron affinity of the acetyloxyl radical (CH3COO) by low-temperature anion photoelectron spectroscopy and ab initio calculations
The electronic structure and electron affinity of the acetyloxyl radical (CH3COO) were investigated by low-temperature anion photoelectron spectroscopy and ab initio calculations....
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Application of first-principles electronic structure calculations in phase diagram construction,
Recent results of authors in application of ab initio electronic structure calculations in modelling of phase equilibria in binary and ternary systems were summarized....
BJ - Termodynamika
- 2006 •
- D
Rok uplatnění
D - Stať ve sborníku
Python-based finite element code used as a universal and modular tool for electronic structure calculation
Ab-initio calculations of electronic states within the density-functional-initio real-space code based on (i) density functional theory, (ii) finite element quality to solving Kohn-Sham e...
BE - Teoretická fyzika
- 2013 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
Transition between close-packed structures in palladium
Possible mechanisms of hcp-fcc phase transition in Pd are studied with the help of ab initio electronic structure calculations....
BM - Fyzika pevných látek a magnetismus
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals
this extends applications of ab initio calculations of electron scattering to larger be interpolated in the same way as the real Shavitt functions F-n(x) in electronic structure, benzene...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The role of ab initio electronic structure calculations in contemporary materials science.
The state-of-the-art ab initio electronic structure calculation methods are briefly reviewed and their applications are illustrated on the following problems: (i) magnetism of iron and its changes during p...
BM - Fyzika pevných látek a magnetismus
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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