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Tag: DFT

  • Organic Molecules Boost Light Emission in New Perovskite Materials
    Quantum Research News

    Organic Molecules Boost Light Emission in New Perovskite Materials

    by Rohail T.February 10, 2026
  • Ai’s Crystal Predictions Now Match Reality with Unprecedented Detail
    Physics

    Ai’s Crystal Predictions Now Match Reality with Unprecedented Detail

    by Rohail T.February 6, 2026
  • Topological Insulators, Materials That Conduct on the Surface, Insulate Within
    Quantum Features

    Topological Insulators, Materials That Conduct on the Surface, Insulate Within

    by Quantum EvangelistJanuary 22, 2026
  • Boron Cages Achieve Stability with 32 and 92 Atoms, Enabling Optoelectronic Applications
    Technology

    Boron Cages Achieve Stability with 32 and 92 Atoms, Enabling Optoelectronic Applications

    by Rohail T.December 30, 2025
  • First-principles Study Reveals Ge-Sn Terminated Halide Perovskite Interfaces for Enhanced Optoelectronic and Piezoelectric Properties
    Emerging Technology

    First-principles Study Reveals Ge-Sn Terminated Halide Perovskite Interfaces for Enhanced Optoelectronic and Piezoelectric Properties

    by Rohail T.December 13, 2025
  • Quantum Density Functional Theory Framework Calculates Cubic Response at First Harmonic for Non-Linear Systems
    Physics

    Quantum Density Functional Theory Framework Calculates Cubic Response at First Harmonic for Non-Linear Systems

    by Rohail T.December 10, 2025
  • Gpu-portable Density Functional Theory Achieves 2.0-2.8 Speedups on AMD MI300A and Intel GH200 Architectures
    Technology News

    Gpu-portable Density Functional Theory Achieves 2.0-2.8 Speedups on AMD MI300A and Intel GH200 Architectures

    by Rohail T.December 6, 2025
  • Atomistic QM/Classical Modeling Accurately Calculates Surface-Enhanced Infrared Absorption Spectra of Adsorbed Molecules
    Quantum Simulation

    Atomistic QM/Classical Modeling Accurately Calculates Surface-Enhanced Infrared Absorption Spectra of Adsorbed Molecules

    by Rohail T.November 10, 2025
  • Lightpfp: Data-efficient Machine Learning Achieves Ab Initio Accuracy at Scale, Leveraging Universal Potentials for Tailored Simulations
    Quantum Technology

    Lightpfp: Data-efficient Machine Learning Achieves Ab Initio Accuracy at Scale, Leveraging Universal Potentials for Tailored Simulations

    by Rohail T.November 4, 2025
  • Researchers Unlock Superconductivity in Nanometer-scale Circuits with Novel Passivation Layers for Improved Qubits
    Quantum Research News

    Researchers Unlock Superconductivity in Nanometer-scale Circuits with Novel Passivation Layers for Improved Qubits

    by Dr. DonovanSeptember 5, 2025
  • Quantum Optimization Poised to Revolutionize Rail Scheduling by 2028
    Quantum Applications

    Quantum Optimization Poised to Revolutionize Rail Scheduling by 2028

    by Dr. DonovanMay 22, 2025
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