Home > Press > The reliability of material simulations put to test
 |
Abstract:
Several international scientists from over 30 universities and institutes teamed to investigate to what extent quantum simulations of material properties agree when they are performed by different researchers and with different software. Torbjörn Björkman from Åbo Akademi participated from Finland. Björkman has previously worked at COMP Centre of Excellende at Aalto University.
The reliability of material simulations put to test
Aalto, Finland | Posted on April 26th, 2016- A group of researchers compared the codes, and the results we got were more precise than in any other calculations before.
The possibility to produce identical results in independent yet identical researches is a corner stone of science. Only in this way science can identify 'laws', which lead to new insights and new technologies. However, several recent studies have pointed out that such reproducibility does not always come spontaneously. Even predictions by computer codes require caution, since the way in which theoretical models are implemented may affect simulation results.
The research team can now demonstrate that, although a few of the older methods clearly yield deviating results, predictions by recent codes are entirely equivalent. They also define a quality criterion that allows the verification of future software developments against their extensive database. New test data are continuously added to a publicly available website. The researchers involved hope that their work will contribute to higher standards for materials property simulations, and that it will facilitate the development of improved simulation codes and methods.
The researchers investigated 40 different methods to describe the influence of pressure in 71 different crystals. Due to the highly international composition of the team, discussions and collaboration were mainly conducted via online tools - similarly to the way people collaborate to write Wikipedia.
The reproducibility is a concern in any field of research that critically depends on computer simulations. For instance, in the study and design of materials there are several independent software packages available, based on quantum physics. They are moreover being used increasingly often in automated procedures with limited human supervision which increases the need for more reliable codes.
####
For more information, please click here
Contacts:
Aila Blomberg
For more information:
Torbjörn Björkman
Åbo Akademi, Physics/Department of Natural Sciences
Copyright © Aalto University
If you have a comment, please Contact us.Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.
Bookmark:
| Related Links |
| Related News Press |
News and information
Sensors innovations for smart lithium-based batteries: advancements, opportunities, and potential challenges August 8th, 2025
Deciphering local microstrain-induced optimization of asymmetric Fe single atomic sites for efficient oxygen reduction August 8th, 2025
Lab to industry: InSe wafer-scale breakthrough for future electronics August 8th, 2025
New imaging approach transforms study of bacterial biofilms August 8th, 2025
Quantum Physics
ICFO researchers overcome long-standing bottleneck in single photon detection with twisted 2D materials August 8th, 2025
Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025
Software
Visualizing nanoscale structures in real time: Open-source software enables researchers to see materials in 3D while they're still on the electron microscope August 19th, 2022
Luisier wins SNSF Advanced Grant to develop simulation tools for nanoscale devices July 8th, 2022
Oxford Instruments’ Atomfab® system is production-qualified at a market-leading GaN power electronics device manufacturer December 17th, 2021
Discoveries
Deciphering local microstrain-induced optimization of asymmetric Fe single atomic sites for efficient oxygen reduction August 8th, 2025
ICFO researchers overcome long-standing bottleneck in single photon detection with twisted 2D materials August 8th, 2025
New molecular technology targets tumors and simultaneously silences two ‘undruggable’ cancer genes August 8th, 2025
Simple algorithm paired with standard imaging tool could predict failure in lithium metal batteries August 8th, 2025
Materials/Metamaterials/Magnetoresistance
First real-time observation of two-dimensional melting process: Researchers at Mainz University unveil new insights into magnetic vortex structures August 8th, 2025
Researchers unveil a groundbreaking clay-based solution to capture carbon dioxide and combat climate change June 6th, 2025
A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025
Institute for Nanoscience hosts annual proposal planning meeting May 16th, 2025
Announcements
Sensors innovations for smart lithium-based batteries: advancements, opportunities, and potential challenges August 8th, 2025
Deciphering local microstrain-induced optimization of asymmetric Fe single atomic sites for efficient oxygen reduction August 8th, 2025
Japan launches fully domestically produced quantum computer: Expo visitors to experience quantum computing firsthand August 8th, 2025
ICFO researchers overcome long-standing bottleneck in single photon detection with twisted 2D materials August 8th, 2025
Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers/Posters
New molecular technology targets tumors and simultaneously silences two ‘undruggable’ cancer genes August 8th, 2025
Simple algorithm paired with standard imaging tool could predict failure in lithium metal batteries August 8th, 2025
First real-time observation of two-dimensional melting process: Researchers at Mainz University unveil new insights into magnetic vortex structures August 8th, 2025
Lab to industry: InSe wafer-scale breakthrough for future electronics August 8th, 2025
 |
||
 |
||
| The latest news from around the world, FREE | ||
 |
||
|
|
||
| Premium Products | ||
 |
||
|
Only the news you want to read!
Learn More |
||
 |
||
|
Full-service, expert consulting
Learn More |
||
|
|
||