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[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
Description/Abstract:
Large-scale calculation capable of handling material systems containing 100 to 1,000 times more atoms than conventional methods.
Keyword:
Computational Materials Science
,
Density Functional Theory
,
First-principles calculations
,
Linear-scaling method or O(N) method
, and
Molecular Dynamics Simulations
Resource Type:
Article
Author:
International Center for Materials Nanoarchitectonics (WPI-MANA)
Date Uploaded:
18/12/2022
Date Modified:
19/12/2022
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
Description/Abstract:
MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases on Mg incorporation, are attractive cathode materials for future M...
Keyword:
Cathode
,
First-principles calculations
,
Mg-battery
,
Spinel Surface
, and
Surface reconstruction
Resource Type:
Article
Author:
Tomoaki Kaneko
,
Yui Fujihara
,
Hiroaki Kobayashi
, and
Keitaro Sodeyama
Date Uploaded:
01/02/2023
Date Modified:
20/03/2024
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
Description/Abstract:
Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, severa...
Keyword:
Classical force fields
,
First-principles calculations
,
Large-scale DFT
,
Molecular dynamics simulations
, and
Multi-component glass
Resource Type:
Article
Author:
Atsushi Tanaka
,
Atsuki Saito
,
Takashi Murata
,
Ayako Nakata
, and
Tsuyoshi Miyazaki
Journal:
Journal of Non-Crystalline Solids
Date Uploaded:
05/03/2024
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
Description/Abstract:
Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron corre...
Keyword:
Density Functional Theory
,
First-principles calculations
,
Molecular Conductors
, and
Strongly Correlated Systems
Resource Type:
Article
Author:
Takao Tsumuraya
,
Tsuyoshi Miyazaki
, and
Hitoshi Seo
Journal:
Journal of the Physical Society of Japan
Date Uploaded:
21/11/2024
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