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Tag: density functional theory

  • Physics uncovering the fundamental laws governing the universe
    Physics, Quantum Physics

    Cornell Finds Noble Metals Enhance Superconductor Adhesion Layers

    by Ivy DelaneyApril 19, 2026
  • Superconductivity Calculation Now Easier for Computers
    Physics

    Superconductivity Calculation Now Easier for Computers

    by Rusty FlintMarch 13, 2026
  • Electron density cloud rendered precisely within material lattice, neural overlay refining predictions, ultra macro detail
    Quantum Physics, Machine Learning

    Better Electron Models Boost Materials and Machine Learning

    by Muhammad Rohail T.February 25, 2026
  • Abstract illustration of multiple molecule or atom models with interconnected spheres and bonds hovering above a bright glowing ground plane, rendered in blue and white light against a dark background
    Quantum Simulation

    New Functionals Boost Accuracy of Catalyst Simulations

    by Muhammad Rohail T.February 20, 2026
  • Close-up of metallic rectangular panels connected by glowing blue electric pathways, resembling a futuristic circuit or energy grid surface.
    Physics

    Surface Currents Found in Unusual Material TaSb

    by Muhammad Rohail T.February 19, 2026
  • Minimalist black-and-white scene of a thin disk suspended above a lattice-like base, connected by a narrow vertical beam against a dark background.
    Physics

    Electron Source Performance Linked to Material Properties

    by Muhammad Rohail T.February 19, 2026
  • Isometric illustration of multiple thin dark rectangular layers stacked on top of each other with luminous blue trim along the edges, suggesting a layered material or technology component
    Physics

    Steel Strength Boosted by Interface Atom Arrangement

    by Muhammad Rohail T.February 18, 2026
  • Abstract illustration of a perfect sphere constructed from hundreds of tiny white luminous nodes connected by thin lines, forming a geodesic or mesh network structure against a dark background
    Physics

    Manganese Vacancies Explain Battery Fade

    by Muhammad Rohail T.February 17, 2026
  • Improved Atomic Starting Points Accelerate Complex Nuclear Calculations
    Quantum Physics

    Atomic Starting Points Speed Nuclear Calculations

    by Muhammad Rohail T.February 17, 2026
  • Bromine and Iodine Stabilise Materials Showing Promising Superconductivity Properties
    Physics

    Bromine & Iodine Boost Superconducting Materials

    by Muhammad Rohail T.February 16, 2026
  • Quantum Sensor Noise Mapped to Atomic Defects, Paving Way for Better Devices
    Quantum Hardware

    Quantum Sensors: Noise Linked to Atomic Defects

    by Muhammad Rohail T.February 13, 2026
  • Atom-By-Atom Simulations of Nanoscale Devices Now Possible with Boosted Algorithms
    Quantum Machine Learning

    Atomic Simulations Advance Nanoscale Device Design

    by Muhammad Rohail T.February 11, 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 Learns Quantum Chemistry Functions, Boosting Material Design and Discovery
    Quantum Research News

    AI Boosts Quantum Chemistry for Material Design

    by Muhammad Rohail T.February 6, 2026
  • Shows Geoopt-Net Predicts B3lyp/tzvp-Level Molecular Geometries in One Forward Pass
    Quantum Machine Learning

    GeoOpt-Net Predicts Molecular Geometries with AI

    by Muhammad Rohail T.February 6, 2026
  • New 2D Material Combines Magnetism and Quantum Properties at Room Temperature
    Quantum Technology

    Room-Temp 2D Material: Magnetism & Quantum Properties

    by Muhammad Rohail T.February 5, 2026
  • Two-Step S 2 Mechanism Achieves Insight with Vibrational Strong Coupling (VSC) Studies
    Quantum Research News

    VSC Studies Reveal Si-C Bond Stretch Mechanism

    by Muhammad Rohail T.February 3, 2026
  • Stripe Antiferromagnetism and Chiral Superconductivity Achieved in tWSe at -Point Van Hove Singularity
    Quantum Technology

    Stripe superconductivity and magnetism achieved in tWSe

    by Muhammad Rohail T.February 2, 2026
  • Synthesis Achieves 71% Bonding Efficiency in Graphene Nanoribbon-Graphdiyne Heterojunctions
    Technology

    Graphene Heterojunctions Reach 71% Bonding Efficiency

    by Muhammad Rohail T.January 29, 2026
  • Epitaxial Na KSb(111) Growth Reveals Dispersive Surface States Via ARPES
    Technology

    NaKSb Epitaxial Growth Reveals Surface States

    by Muhammad Rohail T.January 29, 2026
  • Co Diffusion on ASW Achieves Key Insights into 22-Molecule Ice Chemistry
    Quantum Research News

    CO Diffusion on ASW Reveals Ice Chemistry Insights

    by Muhammad Rohail T.January 23, 2026
  • Catmaster Achieves Faster Heterogeneous Catalysis Research Using LLM-Driven Workflows
    Technology

    CatMaster Speeds Catalysis with AI Workflows

    by Muhammad Rohail T.January 23, 2026
  • Enables Fiber-Based Quantum Communication Via Stable Defect States in Hexagonal Boron Nitride
    Technology

    Hexagonal Boron Nitride Enables Quantum Communication

    by Muhammad Rohail T.January 9, 2026
  • Vibrational Circular Dichroism Achieves Origin-Invariant Spectra Without Gauge-Including Atomic Orbitals
    Technology

    VCD Spectra Predictable Without Gauge Orbitals

    by Muhammad Rohail T.January 9, 2026
  • Non-euclidean Interfaces Enable Exploration of Infinite Graphene Lattice Orientations
    Technology

    Graphene Lattice Control via Non-Euclidean Interfaces

    by Muhammad Rohail T.January 8, 2026
  • Scanning Tunneling Microscopy of Fe Adatoms in 1T-TaSâ‚‚
    Physics

    STM Maps Fe Adatom Coupling in 1T-TaS2 Waves

    by Muhammad Rohail T.January 7, 2026
  • Robust One-Dimensional Edge Channels Achieved in Three-Dimensional Quantum Spin Hall Insulator
    Quantum Technology

    Bismuth Iodide: Robust 3D Quantum Spin Hall Channels

    by Muhammad Rohail T.January 5, 2026
  • Polymer Research Advances with OPoly26, a 6.57 Million Data Point Benchmark Dataset
    Quantum Machine Learning

    OPoly26 Dataset Advances Polymer Research

    by Muhammad Rohail T.January 5, 2026
  • Data-driven Quantum Embedding Enables Faster Simulations, Reducing Computational Bottlenecks in DFT
    Quantum Mechanics

    Quantum Embedding Speeds DFT Simulations with Machine

    by Muhammad Rohail T.December 31, 2025
  • Sn Intercalation Enables Gap Opening in Quasi-Free-Standing Graphene for Advanced Electronics
    Technology

    Sn Intercalation Opens Graphene Gap for Electronics

    by Muhammad Rohail T.December 30, 2025
  • Machine Learning Molecular Dynamics Advances Thermal Modelling of Graphene Oxide
    Quantum Machine Learning

    Graphene Oxide: ML Boosts Thermal Modelling

    by Muhammad Rohail T.December 30, 2025
  • Nitrogen-vacancy Centers Advance Vibronic Coupling Understanding Via Multimode Jahn-Teller Effect Study
    Quantum Research News

    NV Centers Link Vibrations to Optical Signals

    by Muhammad Rohail T.December 22, 2025
  • High-throughput Characterization of Moiré Homobilayers Enables Rapid Material Discovery
    Physics

    Moiré Homobilayers Accelerate Material Discovery

    by Muhammad Rohail T.December 22, 2025
  • Two-dimensional Noble Metals Enable 5% More Flexible Electronics Via Kagome Topology
    Technology

    Kagome Topology Boosts 2D Metal Electronics

    by Muhammad Rohail T.December 19, 2025
  • Machine Learning Achieves 95% Accuracy in Optimized K-Point Mesh Generation for Quantum ESPRESSO
    Quantum Research News

    ML Boosts Quantum ESPRESSO Simulations 95%

    by Muhammad Rohail T.December 19, 2025
  • Chemical Engineering Enables Altermagnetism in Two-Dimensional Metal-Organic Frameworks
    Deep Tech

    Altermagnetism in 2D Metal-Organic Frameworks

    by Muhammad Rohail T.December 18, 2025
  • Quantum-inspired Rule Achieves Faster Discovery of Topological Materials
    Quantum Research News

    Quantum Algorithm Speeds Topological Material Discovery

    by Muhammad Rohail T.December 17, 2025
  • Local Quantum Friction Method Achieves Unitary Dynamics in Large Fermi Systems
    Quantum Simulation

    Quantum Friction Models Fermi Systems’ Dynamics

    by Muhammad Rohail T.December 17, 2025
  • Deep Learning-Based Quantum Transport Simulations Enable Efficient Analysis of Two-Dimensional Materials
    Technology

    Quantum Transport Simulations Speed 2D Material Analysis

    by Muhammad Rohail T.December 16, 2025
  • Ai-powered Discovery Reveals Electronic Quasicrystals and Crystalline Phases in Semiconductor Quantum Wells
    Quantum Mechanics

    AI Finds New Quasicrystals in Quantum Wells

    by Muhammad Rohail T.December 13, 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
  • Remote Epitaxial Frustration Demonstrated in GdAuGe Films with Disordered Interlayers and Rotated Relationships
    Technology

    GdAuGe Films Show Remote Epitaxial Frustration

    by Muhammad Rohail T.December 9, 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
  • Transformer Predicts Stability of 13-Atom Nanoclusters, Trained on 240 Bimetallic DFT Calculations
    Quantum Research News

    Transformer Predicts 13-Atom Nanocluster Stability

    by Muhammad Rohail T.December 5, 2025
  • 2d Materials: Exchange-Correlation Functionals Predict Structural, Optoelectronic, Magnetic, and Thermal Properties
    Quantum Machine Learning

    2D Materials: Accurate Property Prediction with DFT

    by Muhammad Rohail T.December 3, 2025
  • Neural Network Approximation Advances Regularized Density Functionals for Ground-State Energy Minimization
    Quantum Research News

    Neural Networks Boost Density Functional Accuracy

    by Muhammad Rohail T.November 25, 2025
  • Geometry of Generalized Density Functional Theories Solves -Representability Problem Using Symplectic Geometry
    Quantum Research News

    DFT Solved with Symplectic Geometry

    by Muhammad Rohail T.November 24, 2025
  • Laâ‚‚NiOâ‚„ under Pressure Exhibits Suppressed 0.4, 0.7 eV Stoner Parameter, Precluding Superconductivity
    Technology News

    Laâ‚‚NiOâ‚„ Pressure Suppresses Stoner Parameter, No

    by Muhammad Rohail T.November 21, 2025
  • Twin-boundary-induced Nonrelativistic Spin Splitting Enables Spintronic Devices in BiCoO and CoO Materials
    Quantum Computing Business News

    BiCoO/CoO Defects Enable Novel Spintronics

    by Muhammad Rohail T.November 20, 2025
  • Dft Workflow Interoperability Enables Engine-Agnostic Calculations across CASTEP, VASP and Other Codes
    Quantum Internet

    DFT Workflow Links CASTEP, VASP & Material Science

    by Muhammad Rohail T.November 18, 2025
  • Txl Fusion: Machine Learning Framework Accelerates Topological Materials Discovery with Enhanced Accuracy
    Quantum Computing

    Txl Fusion: ML Speeds Topological Material Discovery

    by Muhammad Rohail T.November 17, 2025
  • Co Sn S Magnetism Suppressed under 10.8 GPa Pressure, Enabling Tunable Band Topology
    Technology News

    CoSnS Magnetism Tuned by 10.8 GPa Pressure

    by Muhammad Rohail T.November 15, 2025
  • Quantum Hexaborides Demonstrate Exchange Field Induced Symmetry Breaking in Materials Physics
    Technology News

    Hexaborides Show Symmetry Breaking in Quantum Materials

    by Muhammad Rohail T.November 13, 2025
  • Machine Learning and DFT Uncover Drug Adsorption on 2D Graphsene with 0.075 Energy Criterion
    Technology

    ML & DFT Map Drug Adsorption on 2D Graphsene

    by Muhammad Rohail T.November 13, 2025
  • Sulfur Substitution Suppresses Auxetic Behavior in Black Phosphorus, Altering Its Mechanical and Electronic Properties
    Emerging Technology

    Sulfur Alters Black Phosphorus Properties

    by Muhammad Rohail T.November 11, 2025
  • Twisted Graphene Bilayers Exhibit Robust Superlubricity with 0.4 eV Corrugations and 0.03 eV Domain Wall Energies
    Technology

    Graphene Superlubricity: Twist & Energy Landscapes

    by Muhammad Rohail T.November 10, 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
  • Lanio Superconductivity: Study Maps Pressure-Dependent Temperature and Reveals Interlayer Pairing in Bilayer Hubbard Model
    Technology News

    Lanio Superconductivity: Pressure & Pairing Study

    by Muhammad Rohail T.November 7, 2025
  • Foundation Potential Benchmarking Rivals Quantum Chemistry for Predicting Molecular Redox Potentials in PCET Reactions
    Quantum Machine Learning

    Quantum Chemistry Predicts Redox Potentials with Machine

    by Muhammad Rohail T.November 5, 2025
  • Bonding Character Predicts Huang-Rhys Factors, Circumventing Phonon Calculations for Optically Active Defects
    Quantum Research News

    Defect Bonding Predicts Huang-Rhys Factors

    by Muhammad Rohail T.November 5, 2025
  • Electrochemical Electron Transfer: Atomistic Simulations Elucidate Kinetics at Interfaces and Beyond
    Quantum Simulation

    Electron Transfer: Simulations Reveal Interface Kinetics

    by Muhammad Rohail T.November 5, 2025
  • Fe3-xmnxsn2 Kagome Metal Films Demonstrate Tunable Electronic Properties Via Alloying
    Quantum Technology

    Mn-Alloyed Kagome Metal Films: Tunable Properties

    by Muhammad Rohail T.November 4, 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
  • Deep Learning Accelerates First-Principles Quantum Transport Simulations Without Manual Feature Engineering
    Technology

    Deep Learning Speeds Quantum Transport Simulations

    by Muhammad Rohail T.October 30, 2025
  • PtSeâ‚‚/Graphene Heterostructures Exhibit 0.55 Interlayer Hybridization, Revealing Minigap Openings with 0.9 Ï€-Band Modulation
    Technology

    PtSeâ‚‚/Graphene: Minigap Openings & Hybridization

    by Muhammad Rohail T.October 30, 2025
  • Quantum Monte Carlo Study Reveals Instability of Two-Dimensional Dipolar Fermi Fluids at All Densities
    Quantum Research News

    Quantum Monte Carlo: Fermi Fluid Instability Found

    by Muhammad Rohail T.October 24, 2025
  • Computational Study Screens Inhibitors for Area-Selective Atomic Layer Deposition on Amorphous Surfaces
    Emerging Technology, Quantum Research News

    ALD Inhibitors Screened by Computational Study

    by Muhammad Rohail T.October 22, 2025
  • Robust Orbital-Selective Flat Bands in NbOCl2 and TaOCl2 Enable Exotic Correlations
    Quantum Research News

    NbOCl2 & TaOCl2: Stable Flat Bands for Correlations

    by Muhammad Rohail T.October 20, 2025
  • Dft-qed Model Calculates Optical Response of Graphene Quantum Dots, Matching Experimental Results
    Technology

    Graphene Quantum Dots: DFT-QED Matches Experiment

    by Muhammad Rohail T.October 16, 2025
  • Crystal structure diagrams of a honeycomb lattice with MnO6 and MoO4 units, exchange interactions, and X-ray diffraction pattern with crystal images.
    Physics, Quantum Research News

    Magnon BEC Found in Honeycomb Lattice Material

    by Muhammad Rohail T.October 15, 2025
  • Quantum Simulation of Carbon Capture in Fe-MOF-74 Reveals DFT Functional Variability and Enables More Accurate Predictions
    Quantum Algorithms, Quantum Research News

    Quantum Simulation Boosts Carbon Capture Accuracy

    by Muhammad Rohail T.October 8, 2025
  • Organic Quantum Chains Demonstrate Robust Energy Gaps and Emergent Hierarchy in Localized States
    Quantum Internet

    Organic Chains: Robust Energy Gaps & Hierarchy

    by Muhammad Rohail T.October 7, 2025
  • High-pressure DFT Study Reveals Stable BeX (X=S, Se, Te) Phonon Spectra up to 10 GPa for Optoelectronics
    Technology, Quantum Research News

    BeS, BeSe, BeTe Phonon Spectra Stable to 10 GPa

    by Muhammad Rohail T.October 6, 2025
  • Invariant Crystal Property Prediction with Pseudo-Particle Ray Diffraction Enables Accurate Modelling Beyond Limitations of Finite Receptive Fields
    Quantum Machine Learning, Quantum Research News

    Crystal Property Prediction via Pseudo-Particle Diffraction

    by Muhammad Rohail T.September 30, 2025
  • Single Crystals Exhibit Metallic Behaviour and Lack Charge Density Waves at 488 K
    Quantum Technology, Quantum Research News

    Kagome Crystals Show Metallic Behavior at 488K

    by Muhammad Rohail T.September 29, 2025
  • Cyclo-graphyne: 2D Carbon Allotrope Exhibits Dirac Cones and Thermal Stability up to 1000 K
    Quantum Research News, Technology

    Cyclo-graphyne: Stable 2D Carbon Allotrope

    by Muhammad Rohail T.September 26, 2025
  • Highly-doped Graphene Exhibits Flattened Conduction Bands and Modified Electronic Structure Via Intercalation
    Quantum Features, Quantum Research News

    Doped Graphene: Flattened Bands & Modified Structure

    by Muhammad Rohail T.September 25, 2025
  • H-atom Scattering on Ge(111) Elucidated by Hierarchical Equations of Motion Simulations
    Quantum Research News, Quantum Features

    H-Atom Scattering on Ge(111) via Simulations

    by Muhammad Rohail T.September 24, 2025
  • Michigan Team Advances Density Functional Theory with Machine-Learned Functional
    Quantum Computing Business News

    Machine Learning Boosts Density Functional Theory

    by Dr. DonovanSeptember 18, 2025
  • Machine Learning Force Fields Simulate Large Atomistic Systems, Improving Fidelity for Quantum Qubits and Sensors
    Quantum Sensors

    ML Force Fields Boost Quantum Qubit & Sensor Fidelity

    by Dr. DonovanSeptember 17, 2025
  • Formalism Constructs Generic Continuum Models for Moiré Superlattices, Applicable to Any Twist Angle
    Quantum Mechanics

    Moiré Superlattices: Generic Continuum Models for Any Angle

    by Dr. DonovanSeptember 16, 2025
  • Boron Nitride Defects Achieve Stable, Addressable Quantum Spins
    Quantum Sensors

    Boron Nitride Defects Yield Stable Quantum Spins

    by Dr. DonovanSeptember 14, 2025
  • Van Der Waals Ferromagnets Achieve over 90% Spin Polarization for Enhanced Spintronics
    Quantum Technology

    Van Der Waals Ferromagnets Boost Spintronics

    by Dr. DonovanSeptember 10, 2025
  • Kekulé-ordered EU on SiC Creates Replica Dirac Bands with Gap Opening and Strong Exchange Coupling
    Physics

    Europium-Ordered SiC Creates Dirac Bands & Coupling

    by Dr. DonovanSeptember 10, 2025
  • Two-dimensional Ferroelectric Alpha-In2Se3 Exhibits Robust Valence Band Inversion at Gamma Point
    Quantum Technology

    In2Se3 Shows Robust Valence Band Inversion

    by Dr. DonovanSeptember 9, 2025
  • Researchers Accurately Predict Phonon Properties in 2,429 Materials Using Universal ML Potentials
    Quantum Machine Learning

    ML Predicts Phonon Properties in 2,429 Materials

    by Dr. DonovanSeptember 5, 2025
  • Researchers Reveal How Pressure Alters Silicon Carbide’s Electronic Gap by 80 meV, Impacting Materials Science
    Quantum Research News

    Pressure Shifts Silicon Carbide Band Gap 80meV

    by Dr. DonovanSeptember 3, 2025
  • Researchers Advance Electrocatalyst Design with Grand Canonical Potential-Kinetics Method, Addressing Potential-dependent Capacitance
    Physics

    Electrocatalyst Design: Potential-Kinetics Method

    by Dr. DonovanSeptember 3, 2025
  • Researchers Achieve 17-fold Speed-up in Materials Science with Universal MLIPs and 6% Accuracy
    Artificial Intelligence

    MLIPs Speed Materials Science by 17x with 6% Accuracy

    by Dr. DonovanSeptember 1, 2025
  • Researchers unlock machine learning potential with 120 million atomic configurations for materials discovery
    Machine Learning

    Machine Learning Speeds Materials Discovery

    by Dr. DonovanAugust 30, 2025
  • Mechanical Strain Modulates Hydrogen Desorption in Transition-Metal Intercalated Bilayer Graphene
    Physics

    Graphene Strain Controls Hydrogen Desorption

    by Dr. DonovanAugust 18, 2025
  • Random Phase Approximation Improves Accuracy of Transition Metal Oxide Calculations
    Quantum Technology

    RPA Boosts Transition Metal Oxide Calculations

    by Dr. DonovanAugust 13, 2025
  • Breaking Symmetry Induces Strong Topological Insulating State in Bulk Iron Selenide
    Quantum Research News

    Iron Selenide Strain Creates Topological State

    by Dr. DonovanAugust 6, 2025
  • Downscaling 2D Transition Metal Dichalcogenide FETs Reveals Classical-to-Quantum Crossover
    Quantum Research News

    2D FETs Show Classical-Quantum Crossover

    by Dr. DonovanAugust 5, 2025
  • First-Principles Model Maps Spin Relaxation in Vanadyl-Based Molecular Qubits
    Quantum Research News

    Vanadyl Qubits: Mapping Spin Relaxation with

    by Dr. DonovanJuly 27, 2025
  • Synchrotron Radiation Reveals Molecular Ionisation Dynamics with Spin-Orbit Coupling
    Quantum Research News

    Synchrotron Radiation Maps Molecular Ionisation

    by Dr. DonovanJuly 24, 2025
  • Muscovite Silicate: Strong Light Absorption in 2D Layers
    Science

    Muscovite Silicate: Strong Light Absorption in 2D Layers

    by Dr. DonovanJuly 23, 2025
  • Machine Learning Surrogates Reduce Carbon Emissions in Photovoltaic Material Screening
    Machine Learning

    ML Surrogates Cut Emissions in Solar Material Screening

    by Dr. DonovanJuly 19, 2025
  • Electron Transport Modeled with Effective Medium Theory
    Technology News

    Electron Transport Modeled with Effective Medium Theory

    by Dr. DonovanJuly 14, 2025

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