Tag: Density functional theory

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Recent Related Articles to Density functional theory

New Computational Tool Could Help Design Futuristic Jet Engine Turbines

Added to Collection on: 2021-04-12 18:33:45

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Physical sciences
Natural sciences
Classical mechanics
Materials science
State functions
Temperature
Engines
Condensed matter physics
Density functional theory
Ceramic
Absolute zero
Gas turbine
Raymundo Arróyave

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Crystal Structure Prediction: Computational Approaches To Discover New Materials

Added to Collection on: 2024-11-08 02:01:34

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Crystallography
Materials science
Computational chemistry
Condensed matter physics
Solid-state chemistry
Crystal structure prediction
Molecular dynamics
Crystallographic defect
Crystal
Density functional theory
Crystal engineering

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Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

Added to Collection on: 2025-01-04 23:42:05

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Statistical mechanics
Computational chemistry
Thermodynamic integration
Density functional theory
Nanoelectronics
Condensed matter physics
Gibbs

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Gradient Optimisation Accelerates Machine Learning Interatomic Potential Training For ...

Added to Collection on: 2025-07-02 15:12:53

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Materials science
Interatomic potential
Computational chemistry
Molecular modelling
Molecular dynamics
Neuroevolution
Density functional theory
International Framework for Nuclear Energy Cooperation
Yield
Machine learning

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Machine Learning Surrogates Reduce Carbon Emissions In Photovoltaic Material Screening

Added to Collection on: 2025-07-19 20:17:37

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Cybernetics
Density functional theory
Machine learning
Photovoltaics
Artificial intelligence
Solar panel
Jose Luis Mendoza-Cortes
Kieron Burke

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Machine learning orbital-free density functional theory resolves shell effects in deformed nuclei

Added to Collection on: 2025-08-01 18:06:34

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Density functional theory
Computational chemistry
Quantum chemistry
Theoretical chemistry
Orbital-free density functional theory
Orbit
Kinetic energy
Kohn–Sham equations
Harris functional

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An automated framework for exploring and learning potential-energy surfaces - Nature

Added to Collection on: 2025-08-18 18:01:42

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Crystallography
Cristobalite
Polymorphism
Silicon dioxide
Glass physics
Crystal polymorphism
Density functional theory
Structure of liquids and glasses
Quartz
F-test
Resource Description Framework
Hybrid functional
autoplex

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Researchers Unlock Machine Learning Potential With 120 Million Atomic Configurations For ...

Added to Collection on: 2025-08-30 14:00:55

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Materials science
Machine learning
Molecular modelling
Interatomic potential
Machine-learned interatomic potential
Molecular dynamics
Density functional theory

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Researchers Achieve 17-fold Speed-up In Materials Science With Universal MLIPs And 6% Accuracy

Added to Collection on: 2025-09-01 20:37:46

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Materials science
Computational physics
Machine learning
Molecular modelling
Machine-learned interatomic potential
Interatomic potential
Density functional theory
Molecular dynamics
Neural network
Computational materials science
MLIP
Shyue Ping Ong

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Machine Learning Makes Quantum Chemistry Simulations More Accurate

Added to Collection on: 2025-09-22 09:07:41

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Quantum chemistry
Chemical bonding
Atomic physics
Density functional theory
Theoretical chemistry
Electron
Chemical bond
Molecule
Atomic orbital
Quantum mechanics
Metallic bonding
United States

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