Tag: Density functional theory

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How Quantum Computing Could Remake Chemistry

Added to Collection on: 2021-03-15 13:52:30

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Academic disciplines
Physical sciences
Natural sciences
Emerging technologies
Theoretical computer science
Theoretical chemistry
Quantum information science
Computational complexity theory
Quantum computing
Quantum mechanics
Quantum chemistry
Density functional theory
IBM

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A successful phonon calculation within the Quantum Monte Carlo framework

Added to Collection on: 2021-03-31 13:30:00

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Physical sciences
Natural sciences
Chemistry
Japan Advanced Institute of Science and Technology
Nomi, Ishikawa
Theoretical chemistry
Quantum Monte Carlo
Ab initio quantum chemistry methods
Riken
Density functional theory
Exascale computing
Materials informatics
Japan
Kousuke Nakano

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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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New framework applies machine learning to atomistic modeling

Added to Collection on: 2021-07-21 19:07:30

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Physical sciences
Academic disciplines
Natural sciences
Materials science
Computational physics
Interatomic potential
Argonne National Laboratory
Density functional theory
Center for Nanoscale Materials
Plasticity
Mechanical engineering
Strengthening mechanisms of materials

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DeepMind AI tackles one of chemistry's most valuable techniques - Nature

Added to Collection on: 2021-12-11 01:35:38

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Physical sciences
Natural sciences
Chemistry
Theoretical chemistry
Quantum chemistry
Molecular physics
Density functional theory
Chemical bonding
Computational chemistry
DeepMind
Molecule
Electron
Anatole von Lilienfeld

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Quantum Complexity Tamed by Machine Learning | Quanta Magazine

Added to Collection on: 2022-02-07 20:27:12

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Physical sciences
Natural sciences
Chemistry
Density functional theory
Theoretical chemistry
Computational chemistry
John Perdew
Quantum chemistry
Orbital-free density functional theory
Local-density approximation
Aron Cohen

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Ames Lab, Texas A&M team develop AI tool for discovery and prediction of new rare-earth ...

Added to Collection on: 2022-03-20 09:04:49

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Articles
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Cybernetics
Drug discovery
Artificial intelligence
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Ames Laboratory
Laboratory
Density functional theory
ML
Abiogenesis

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DeepMind feuds with Russian scientists over quantum AI research - TheNextWeb

Added to Collection on: 2022-08-17 04:19:13

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Articles
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Physics
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Emerging technologies
Game artificial intelligence
Alphabet Inc.
Deep learning
DeepMind
Density functional theory
Artificial intelligence
Quantum mechanics

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Exploration of the mechanical properties of carbon-incorporated amorphous silica using a ...

Added to Collection on: 2024-02-22 12:37:25

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Theoretical chemistry
Computational chemistry
Computational neuroscience
Market research
Mathematical psychology
Neural network
Ab initio quantum chemistry methods
Interatomic potential
Density functional theory

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Researchers Reveal New Method For Calculating Mechanical Pro | Scoop News

Added to Collection on: 2024-03-25 11:33:55

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Crystals
Condensed matter physics
Metallurgy
Building engineering
Materials science
Skolkovo Institute of Science and Technology
Density functional theory
Amorphous solid
Tungsten
Single crystal

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