Electronic Structure: Basic Theory and Practical Methods

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

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First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures

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Maximally localized Wannier functions: Theory and applications

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Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations

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The high-throughput highway to computational materials design

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First-principles Phonon Calculations with Phonopy and Phono3py

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Electron-phonon interactions from first principles

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Metal Oxide Semi-Conductor Gas Sensors in Environmental Monitoring

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Ab initiocalculation of ideal strength and phonon instability of graphene under tension

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Orbital-dependent density functionals: Theory and applications

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Emergence of magnetism in graphene materials and nanostructures

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Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

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Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

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Improper ferroelectricity in perovskite oxide artificial superlattices

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Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

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Accelerating materials property predictions using machine learning

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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

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Defect identification in semiconductors with positron annihilation: Experiment and theory

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Machine learning unifies the modeling of materials and molecules

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Structure of phase III of solid hydrogen

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First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

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Berry Phases in Electronic Structure Theory

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Structure prediction drives materials discovery

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Nonlocal van der Waals density functional made simple and efficient

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NWChem: Past, Present, and Future

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Light scattering and surface plasmons on small spherical particles

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Advances in thermoelectrics

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Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

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Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS 2 systems

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First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

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Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

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The properties of hydrogen and helium under extreme conditions

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Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations

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Molecular Simulation of Water in Carbon Nanotubes

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Machine learning bandgaps of double perovskites

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Quantum anomalous Hall effect and related topological electronic states

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Efficient Band Gap Prediction for Solids

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Spin-orbit–induced spin splittings in polar transition metal dichalcogenide monolayers

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Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects

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Electronic structure calculations using dynamical mean field theory

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Screened hybrid density functionals for solid-state chemistry and physics

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Designing meaningful density functional theory calculations in materials science—a primer

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The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

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Spectral and Fermi surface properties from Wannier interpolation

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Density functional theory in the solid state

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Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

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Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity

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Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

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Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

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Large Scale GW Calculations

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Displacement Damage Effects in Irradiated Semiconductor Devices

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Low-Depth Quantum Simulation of Materials

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Characterization of thermal transport in low-dimensional boron nitride nanostructures

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PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures

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Colloquium: Structural, electronic, and transport properties of silicon nanowires

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Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

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Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

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DFT in a nutshell

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Can one trust quantum simulators?

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Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

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Large tunable image-charge effects in single-molecule junctions

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Configurational thermodynamics of alloys from first principles: effective cluster interactions

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Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions

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QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

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Low Sound Velocity Contributing to the High Thermoelectric Performance of Ag8SnSe6

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Rechargeable Alkali-Ion Battery Materials: Theory and Computation

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Time-dependent density-functional description of nuclear dynamics

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First-principles modeling of localized d states with the GW@LDA+U approach

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Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

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Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

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Nuclear equation of state from ground and collective excited state properties of nuclei

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Origin of band gaps in 3d perovskite oxides

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High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

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Fundamentals of Condensed Matter Physics

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Mechanical and thermal properties of h -MX 2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study

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Modeling and simulation of protein–surface interactions: achievements and challenges

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Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

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Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides

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Differentiable Programming Tensor Networks

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The Pseudopotential Approximation in Electronic Structure Theory

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Anharmonic properties from a generalized third-orderab initioapproach: Theory and applications to graphite and graphene

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Enhanced Charge Transport in Amorphous Li2O2

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Characterization of vibrational and mechanical properties of quaternary compounds Cu 2 ZnSn S4 and Cu 2 ZnSnSe 4 in kesterite and stannite structures

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Lithium Insertion In Silicon Nanowires: An ab Initio Study

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Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

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The most incompressible metal osmium at static pressures above 750 gigapascals

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Band structure calculations of Si–Ge–Sn alloys: achieving direct band gap materials

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From the computer to the laboratory: materials discovery and design using first-principles calculations

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Quantum machine learning using atom-in-molecule-based fragments selected on the fly

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Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N2 and H2O

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Highly compressed ammonia forms an ionic crystal

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