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Tag: Ab Initio Calculations

  • Memory Cell Modelling Cuts Reliance on Guesswork with Advanced Simulations
    Quantum Technology

    Memory Cell Modelling Cuts Reliance on Guesswork with Advanced Simulations

    by Rohail T.February 12, 2026
  • AI Simplifies Molecular Analysis, Bridging Simulations and Real-World Experiments Seamlessly
    Artificial Intelligence

    AI Simplifies Molecular Analysis, Bridging Simulations and Real-World Experiments Seamlessly

    by Rohail T.February 9, 2026
  • Nb Cl Demonstrates F > 1 Frustration and Potential Quantum Spin Liquid Behaviour
    Space

    Nb Cl Demonstrates F > 1 Frustration and Potential Quantum Spin Liquid Behaviour

    by Rohail T.January 26, 2026
  • Ultrathin Graphene P3HT Hybrids Enable Next-Generation Optoelectronic Technologies with Tunable Band Gaps
    Technology

    Ultrathin Graphene P3HT Hybrids Enable Next-Generation Optoelectronic Technologies with Tunable Band Gaps

    by Rohail T.January 1, 2026
  • Variational Diagrammatic Monte Carlo Enables First-Principles Superconductivity Calculations
    Technology News

    Variational Diagrammatic Monte Carlo Enables First-Principles Superconductivity Calculations

    by Rohail T.December 30, 2025
  • Nanowire Spin Defects Enable Strain-Controlled Quantum Technologies with 0.83 Precision
    Quantum Technology

    Nanowire Spin Defects Enable Strain-Controlled Quantum Technologies with 0.83 Precision

    by Rohail T.December 23, 2025
  • Nitrogen-vacancy Center Inter-system Crossing at Megabar Pressures Fully Described with First Principles Calculations
    Quantum Mechanics

    Nitrogen-vacancy Center Inter-system Crossing at Megabar Pressures Fully Described with First Principles Calculations

    by Rohail T.November 28, 2025
  • Uniaxial Strain Tunes Polar Lattice Vibrations in KTaO and SrTiO, Revealing First-Order Phase Transition
    Quantum Technology

    Uniaxial Strain Tunes Polar Lattice Vibrations in KTaO and SrTiO, Revealing First-Order Phase Transition

    by Rohail T.November 17, 2025
  • Machine Learning Potentials Enable Ab Initio-accurate Oxide-Water Interface Simulations at Reduced Computational Expense
    Emerging Technology

    Machine Learning Potentials Enable Ab Initio-accurate Oxide-Water Interface Simulations at Reduced Computational Expense

    by Rohail T.November 1, 2025
  • NbFeSb Half-Heusler Alloy Thermoelectric Transport Achieves High Power Factor with Complete Scattering Process Consideration
    Technology

    NbFeSb Half-Heusler Alloy Thermoelectric Transport Achieves High Power Factor with Complete Scattering Process Consideration

    by Rohail T.October 28, 2025
  • Cbvb-nh Complexes, Stable Defects in hBN, Demonstrate Favorable Formation with 0 to 3 Hydrogen Atoms
    Quantum Research News

    Cbvb-nh Complexes, Stable Defects in hBN, Demonstrate Favorable Formation with 0 to 3 Hydrogen Atoms

    by Rohail T.October 20, 2025
  • Mixed-precision Tensor Network States with Emulated FP64 Achieve Chemical Accuracy for Systems up to CAS(113, 76)
    Quantum Research News

    Mixed-precision Tensor Network States with Emulated FP64 Achieve Chemical Accuracy for Systems up to CAS(113, 76)

    by Rohail T.October 9, 2025
  • Er:al₂o₃ for Telecom-Band Photonics: Calculations Elucidate Er³⁺ Impurity Levels and Polarization-Resolved Selection Rules
    Technology, Quantum Features, Quantum Research News

    Er:al₂o₃ for Telecom-Band Photonics: Calculations Elucidate Er³⁺ Impurity Levels and Polarization-Resolved Selection Rules

    by Rohail T.September 26, 2025
  • Exciton Orbital Magnetism Theory Resolves Discrepancies of Nearly One Order of Magnitude in Quantum Phenomena
    Technology

    Exciton Orbital Magnetism Theory Resolves Discrepancies of Nearly One Order of Magnitude in Quantum Phenomena

    by Quantum NewsSeptember 14, 2025
  • Wannier Functions Reveal Hidden Band Topology in 2D Materials
    Physics

    Wannier Functions Reveal Hidden Band Topology in 2D Materials

    by Quantum NewsJuly 4, 2025
  • Scalable Neural Networks Accelerate Molecular Simulations and Electronic Structure Calculations.
    Artificial Intelligence

    Scalable Neural Networks Accelerate Molecular Simulations and Electronic Structure Calculations.

    by Quantum NewsJuly 1, 2025
  • Sign-Problem-Free Quantum Monte Carlo Predicts Nuclear Structure with High Accuracy.
    Physics

    Sign-Problem-Free Quantum Monte Carlo Predicts Nuclear Structure with High Accuracy.

    by Quantum NewsJune 19, 2025
  • Neural Networks and Pseudopotentials Expand Accurate Simulations of Complex Systems
    Quantum Computing

    Neural Networks and Pseudopotentials Expand Accurate Simulations of Complex Systems

    by Quantum NewsMay 28, 2025
  • Machine Learning Boosts Discovery of Topological Quantum Materials Accuracy
    Quantum Applications

    Machine Learning Boosts Discovery of Topological Quantum Materials Accuracy

    by Quantum NewsJanuary 3, 2025
  • Introduction to Spintronics?
    Technology News

    Introduction to Spintronics?

    by Quantum NewsSeptember 25, 2024

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