QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

2009/09/01 by Paolo Giannozzi, Stefano Baroni, Nicola Bonini +30 · 197 citations

paper · doi:10.1088/0953-8984/21/39/395502

Cited by

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• Oxygen vacancies in vanadium dioxide: A DFT+V study
• Strain-Tunable Spin Filtering and Valley Splitting Coexisting with Anomalous Hall Effect in 2D Half-Metallic VSe2/VN Heterostructure: Toward a Unified Spintronic-Valleytronic Platform
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• Controllable Superconductivity in Suspended van der Waals Materials
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• Structural reconstruction as the origin of the cuprate pseudogap
• Strain-Tunable Opto-electronics in PdS₂ Monolayer: the Role of Band Nesting and Carrier-Phonon Scattering
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• Density functional investigations on 2D-Be2C as an anode for alkali Metal-ion batteries
• Investigation of the intrinsic hidden spin texture and spin-state segregation in centrosymmetric monolayer dichalcogenide: effectiveness of the electric-field approach
• Photoinduced Electronic Band Dynamics and Defect-mediated Surface Potential Evolution in PdSe₂
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• Liquid anomalies and Fragility of Supercooled Antimony
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• Strain-enhanced hydrogen evolution, electrical, optical, and thermoelectric properties of the multifunctional 2D CrSi2N4 monolayer
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• Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
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• Elastic modeling and total energy calculations of the structural characteristics of "free-standing",periodic, pseudomorphic GaN/AlN superlattices
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• DFT-informed Design of Radiation-Resistant Dilute Ternary Cu Alloys
• Semiconductor-Semimetal Transition in van der Waals Carbyne Crystals
• Engineering phase-frustration induced flat bands in an aza-triangulene covalent Kagome lattice
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• Tuning the non-linear interactions of hybrid interlayer excitons in bilayer MoS2 via electric fields
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• Many-body post-processing of density functional calculations using the variational quantum eigensolver for Bader charge analysis
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• Multilevel correction type of adaptive finite element method for Hartree-Fock equation
• Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
• Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
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• Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
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• Unraveling the role of disorder in the electronic structure of high entropy alloys
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• Stacking-Controlled Magnetic Exchange and Magnetoelectric Coupling in Bilayer CrI₂
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• Stability and Structure of Binary Metal Hydrides under Pressure, Electrochemical Potential and Combined Pressure-Electrochemistry
• Magnetic order tuning of excitons in the magnetic semiconductor CrCl₃ through strain
• Ambient-pressure superconductivity above 22 K in hole-doped YB2
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
• Iterative minimization in reduced density matrix functional theory for periodic systems
• Transport Evidence of Magnetic Polarization in the Altermagnetic Candidate MnTe
• Mapping the influence of symmetry breaking in structure-property relationships of ABO₃ perovskites
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• Crystal Growth, Band Structure, Magnetism and Electrochemical Properties of Hexavalent Strontium Ruthenium Oxyhydroxide
• First-principles calculation of higher-order elastic constants from divided differences
• Superconductivity in W3Re2C with chiral structure
• Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
• High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting
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• Orbital-selective two-gap superconductivity in kagome metal CsV3Sb5
• Reconfigurable, non-volatile control of optical anisotropy in ReS2 via ferroelectric gating
• Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe₂ and TmAgTe₂
• Carrier Density Dependence of Superconducting Transition Temperature in Electron-doped \rmSrTiO₃ Based on the First-principles Calculations
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• Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
• Strong long-wavelength electron-phonon coupling in Ta₂Ni(Se,S)₅
• Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
• General ab initio framework for chiral phonons induced by electronic order
• Dichotomy in Low- and High-energy Band Renormalizations in Trilayer Nickelate La₄Ni₃O₁₀: a Comparison with Cuprates
• Persistent spin texture preserved by local symmetry in graphene/WTe₂ heterostructure
• Treasure Map Toward Skyrmion Evolution in Ambient Conditions: A Perspective from Electronic Instabilities and the Density of Energy
• Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones
• Spin-Orbit Coupling Effect on the Seebeck Coefficient in Dirac Electron Systems in α-(BETS)₂I₃
• Selective band engineering of Bi/Si(111) by boron segregation
• Mexican hat-like valence band dispersion and quantum confinement in rhombohedral ferroelectric alpha-In2Se3
• Ferroelectricity in antiferromagnetic wurtzite nitrides
• Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations
• Quantum Theory of Exciton Magnetic Moment: Interaction and Topological Effects
• Tuning Nonradiative Recombination via Cation Substitution in Inorganic Antiperovskite Nitrides
• Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb₃Cl₈
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
• Creation of Lunar-Like Rims in Ilmenite using Synthetic Solar Wind
• Symmetries in zero and finite center-of-mass momenta excitons
• Ab-initio investigation of the interfacial structural, electronic, and magnetic properties of Co₂MnAl/X (X = MgO and GaAs) heterostructures
• Experimental electronic structure of the mineral superconductor covellite CuS
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Quantum anomalous Hall effect with high Chern number in two dimensional ferromagnets Ti2TeSO
• Extremely Large and Angle-Dependent Magnetoresistance in Kagome Dirac Semimetal RFe₆Sn₆ (R=Ho, Dy)
• Direct spatiotemporal imaging of carriers reveals a long-lived bulk photovoltaic mechanism
• Effective approximations for Hartree-Fock exchange potential
• Enhanced thermopower in a magnetic semiconductor EuTe4 with multiple charge-density-wave instabilities/
• Coherent phonon control beyond amplitude saturation in a sliding ferroelectric
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO₃
• When Energy and Information Revolutions Meet 2D Janus
• Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors
• Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
• Spectral Gaps with Quantum Counting Queries and Oblivious State Preparation
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• Unlocking Doping Effects on Altermagnetism in MnTe: Emergence of Quasi-altermagnetism
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• Current-Driven Symmetry Breaking and Spin-Orbit Polarization in Chiral Wires
• On the role played by electrons in the stress-strain curves of ideal crystalline solids
• Long lifetimes of nanoscale skyrmions in lithium-decorated van der Waals ferromagnet Fe₃GeTe₂
• Electron-Phonon interaction and lattice thermal conductivity from metals to 2D Dirac crystals: a review
• High-throughput superconducting T_c predictions through density of states rescaling
• A rutile-based homologous series Na(PtO₂)_2\itn+1 discovered by computationally assisted high-pressure synthesis
• Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting
• Carrier mobilities and electron-phonon interactions beyond DFT
• Jahn-Teller-like Distortion in a One-dimensional π-Conjugated Polymer
• Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH₄V₂O₅
• Photoinduced Frustration Modulation in κ-type Quantum Spin Liquid Candidates
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Microscopic model of the operation of the Single-chalcogenide X-point Memory
• Enhanced anomalous Hall conductivity via Ga doping in Mn\textsubscript3Sn and Mn\textsubscript3Ge
• Tunable optical emissions of Eu3+ ions enabled by pressure-driven phase transition in ZnO
• Discovery of a low-density filled-ice phase in nitrogen hydrate at high pressure
• Momentum-Resolved Relaxation-Time Approach for Size-Dependent Conductivity in Anisotropic Metallic Films
• Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors CuMX₂ (M = Al, Ga, and In; X = S, Se, and Te) from First-Principles Calculations
• Tunable Interfacial Thermal Conductance in Graphene/Germanene van der Waals Heterostructure using an Optimized Interlayer Potential
• Fast hydrogen atom diffraction through monocrystalline graphene
• Extreme anharmonicity and thermal contraction of 1D wires
• VASPilot: MCP-Facilitated Multi-Agent Intelligence for Autonomous VASP Simulations
• Large Unsaturated Magnetoresistance in Gated MoS ₂ Flakes
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• Nature of field-induced transitions and hysteretic magnetoresistance in non-collinear antiferromagnet EuIn2As2
• Accelerating Discovery of Ternary Chiral Materials via Large-Scale Random Crystal Structure Prediction
• Orientational Effects in the Low Pair Continuum of Aluminium
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• Antibonding and Electronic Instabilities in GdRu2X2 (X = Si, Ge, Sn): A New Pathway Toward Developing Centrosymmetric Skyrmion Materials