Optimization of Pseudopotentials for Electronic Structure Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43958117" target="_blank" >RIV/49777513:23640/19:43958117 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Optimization of Pseudopotentials for Electronic Structure Calculations

Popis výsledku v původním jazyce

The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Within the context of the density functional theory, a pseudopotential approach is often used to reduce numerical difficulties by hiding the core singularity as well as non-valence electrons. However, designing an accurate and efficient pseudopotential is a non-trivial task as there are many, often contradictory, criteria on the pseudopotential &quot;optimality&quot;, such as smoothness, softness (no strongly oscillating pseudo-wavefunctions), transferability (validity in different neighboring atom configurations, reproduction of scattering properties in a wide range of energies), computational efficiency, etc. In the contribution we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials and show examples of their optimization.

Název v anglickém jazyce

Optimization of Pseudopotentials for Electronic Structure Calculations

Popis výsledku anglicky

The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Within the context of the density functional theory, a pseudopotential approach is often used to reduce numerical difficulties by hiding the core singularity as well as non-valence electrons. However, designing an accurate and efficient pseudopotential is a non-trivial task as there are many, often contradictory, criteria on the pseudopotential &quot;optimality&quot;, such as smoothness, softness (no strongly oscillating pseudo-wavefunctions), transferability (validity in different neighboring atom configurations, reproduction of scattering properties in a wide range of energies), computational efficiency, etc. In the contribution we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials and show examples of their optimization.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA17-12925S" target="_blank" >GA17-12925S: Pevnost materiálů a strojních součástí na bázi železa: Víceškálový přístup</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

PROCEEDINGS OF COMPUTATIONAL MECHANICS 2019

ISBN

978-80-261-0889-4

ISSN

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e-ISSN

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Počet stran výsledku

3

Strana od-do

34-36

Název nakladatele

University of West Bohemia

Místo vydání

Plzeň

Místo konání akce

Srní

Datum konání akce

4. 11. 2019

Typ akce podle státní příslušnosti

CST - Celostátní akce

Kód UT WoS článku

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