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DFT

  • AWS Infrastructure Fuels Classiq’s 6 Quantum Chemistry Breakthroughs
    Quantum Applications, High Performance Computing

    AWS Infrastructure Fuels Classiq’s 6 Quantum Chemistry Breakthroughs

    by Ivy DelaneyJune 22, 2026
  • Honda R&D and Quemix Achieve DFT Speedup With Quantum Computing
    Quantum Research News, Quantum Algorithms

    Honda R&D and Quemix Achieve DFT Speedup With Quantum Computing

    by Ivy DelaneyJune 4, 2026
  • Organic Molecules Boost Light Emission in New Perovskite Materials
    Quantum Research News

    Perovskites & Molecules Boost Light Emission

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

    AI Predicts Crystal Structures with Atomic Detail

    by Muhammad Rohail T.February 6, 2026
  • Topological insulator diagram showing the bulk insulating state and conducting surface states protected by time-reversal symmetry.
    Quantum Features

    Topological Insulators: Surface Conductivity Explained

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

    Boron Cages: Stable Clusters for Optoelectronics

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

    Ge-Sn Perovskites Boost Optoelectronic Properties

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

    DFT Calculates Cubic Response in Non-Linear Systems

    by Muhammad 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

    DFT Speedups on AMD MI300A & Intel GH200 GPUs

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

    QM/Classical Modeling Predicts IR Absorption Spectra

    by Muhammad 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: Accurate Materials Models with Machine Learning

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

    Qubits: Superconducting Circuit Passivation Boosts

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

    Quantum Optimization Boosts Rail Scheduling by 2028

    by Dr. DonovanMay 22, 2025

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