Sensitivity analysis of total energy in electronic structure calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F18%3A43955099" target="_blank" >RIV/49777513:23520/18:43955099 - isvavai.cz</a>

Alternative codes found

RIV/49777513:23640/18:43955099

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Sensitivity analysis of total energy in electronic structure calculations

Original language description

A variation of the total energy of a system of atoms with respect to a change in atomic positions, i.e., the sensitivity of the energy, also known as Hellmann-Feynman forces, is a very important quantity in the physics of materials with many applications, such as finding stable atomic positions. We present several approaches for evaluating the Hellmann- Feynman forces within the density functional theory in combination with nonlocal ab-initio pseudopotentials and the finite-element method. Test calculations on simple molecules and the convergence properties of those approaches are analyzed.

Czech name

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Czech description

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Type

O - Miscellaneous

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2018

Confidentiality

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