Advanced capabilities for materials modelling with Q uantum ESPRESSO

Generalized Gradient Approximation Made Simple

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Projector augmented-wave method

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Self-Consistent Equations Including Exchange and Correlation Effects

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A consistent and accurate <i>ab initio</i> parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Inhomogeneous Electron Gas

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Fast Parallel Algorithms for Short-Range Molecular Dynamics

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

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

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Quantum Mechanical Continuum Solvation Models

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

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Unified Approach for Molecular Dynamics and Density-Functional Theory

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Phonons and related crystal properties from density-functional perturbation theory

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Density-Functional Theory for Time-Dependent Systems

Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914 · see citing works

Improved tetrahedron method for Brillouin-zone integrations

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Bonded-atom fragments for describing molecular charge densities

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

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Van der Waals Density Functional for General Geometries

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New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

Hedin, L. (1965) · Physical Review · doi:10.1103/physrev.139.a796 · Cited by 5,430 · see citing works

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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Maximally localized generalized Wannier functions for composite energy bands

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Van der Waals density functionals applied to solids

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Theory of polarization of crystalline solids

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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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Electronic excitations: density-functional versus many-body Green’s-function approaches

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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method

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Chemical accuracy for the van der Waals density functional

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Maximally localized Wannier functions: Theory and applications

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Model for Lattice Thermal Conductivity at Low Temperatures

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ShengBTE: A solver of the Boltzmann transport equation for phonons

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Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

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Higher-accuracy van der Waals density functional

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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

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Green’s-function approach to linear response in solids

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Dipole correction for surface supercell calculations

Bengtsson, L. O. (1999) · Physical review. B, Condensed matter · doi:10.1103/physrevb.59.12301 · Cited by 2,054 · see citing works

Pseudopotentials periodic table: From H to Pu

Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016 · see citing works

Ab initio calculation of phonon dispersions in semiconductors

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PLUMED: A portable plugin for free-energy calculations with molecular dynamics

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All-electron magnetic response with pseudopotentials: NMR chemical shifts

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Reproducibility in density functional theory calculations of solids

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Electron-phonon interactions from first principles

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Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

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Accurate and Efficient Method for Many-Body van der Waals Interactions

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First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators

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An object-oriented scripting interface to a legacy electronic structure code

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Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

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Nonlocal van der Waals density functional: The simpler the better

Vydrov, O. A., & Voorhis, T. V. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,314 · see citing works

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions

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The electronic structure of h.c.p. Ytterbium

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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

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yambo: An ab initio tool for excited state calculations

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Electronic structure based on the local atomic environment for tight-binding bands

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The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

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Exchange-correlation energy of a metallic surface: Wave-vector analysis

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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

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Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

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Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study

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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

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van der Waals forces in density functional theory: a review of the vdW-DF method

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Inhomogeneous Electron Gas

Rajagopal, A. K., & Callaway, J. (1973) · Physical review. B, Solid state · doi:10.1103/physrevb.7.1912 · Cited by 829 · see citing works

Nonlocal van der Waals density functional made simple and efficient

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Electronic structure based on the local atomic environment for tight-binding bands. II

Haydock, R., Heine, V., & Kelly, M. J. (1975) · Journal of Physics C Solid State Physics · doi:10.1088/0022-3719/8/16/011 · Cited by 712 · see citing works

Adiabatic density-functional perturbation theory

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Long-range correlation energy calculated from coupled atomic response functions

Ambrosetti, A., Reilly, A. M., DiStasio, R. A., & Tkatchenko, A. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4865104 · Cited by 664 · see citing works

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

Hermann, J., DiStasio, R. A., & Tkatchenko, A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00446 · Cited by 660 · see citing works

A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations

Laio, A., VandeVondele, J., & Röthlisberger, U. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1462041 · Cited by 656 · see citing works

Ab initiotheory of the lattice thermal conductivity in diamond

Ward, A., Broido, D., Stewart, D. A., & Deinzer, G. (2009) · Physical Review B · doi:10.1103/physrevb.80.125203 · Cited by 646 · see citing works

Berry Phase Correction to Electron Density of States in Solids

Xiao, D., Shi, J., & Niu, Q. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.137204 · Cited by 608 · see citing works

Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions

Sternheimer, R. M. (1954) · Physical Review · doi:10.1103/physrev.96.951 · Cited by 606 · see citing works

Ab initiocalculation of the macroscopic dielectric constant in silicon

Stefano Baroni, A., & Resta, R. (1986) · Physical review. B, Condensed matter · doi:10.1103/physrevb.33.7017 · Cited by 586 · see citing works

AiiDA: automated interactive infrastructure and database for computational science

Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N., & Kozinsky, B. (2015) · Computational Materials Science · doi:10.1016/j.commatsci.2015.09.013 · Cited by 584 · see citing works

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

Fugallo, G., Cepellotti, A., Paulatto, L., Lazzeri, M., Marzari, N., & Mauri, F. (2014) · Nano Letters · doi:10.1021/nl502059f · Cited by 580 · see citing works

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

Berland, K., & Hyldgaard, P. (2014) · Physical Review B · doi:10.1103/physrevb.89.035412 · Cited by 565 · see citing works

A relativistic density functional formalism

MacDonald, A. H., & Vosko, S. H. (1979) · Journal of Physics C Solid State Physics · doi:10.1088/0022-3719/12/15/007 · Cited by 563 · see citing works

Exchange-hole dipole moment and the dispersion interaction revisited

Becke, A. D., & Johnson, E. R. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2795701 · Cited by 561 · see citing works

Revised self-consistent continuum solvation in electronic-structure calculations

Andreussi, O., Dabo, I., & Marzari, N. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3676407 · Cited by 538 · see citing works

Phonon hydrodynamics in two-dimensional materials

Cepellotti, A., Fugallo, G., Paulatto, L., Lazzeri, M., Mauri, F., & Marzari, N. (2015) · Nature Communications · doi:10.1038/ncomms7400 · Cited by 527 · see citing works

Van der Waals density functional: An appropriate exchange functional

Cooper, V. R. (2010) · Physical Review B · doi:10.1103/physrevb.81.161104 · Cited by 522 · see citing works

Time-Dependent Hartree—Fock Theory for Molecules

McLachlan, A., & Ball, M. A. (1964) · Reviews of Modern Physics · doi:10.1103/revmodphys.36.844 · Cited by 475 · see citing works

Orbital Magnetization in Periodic Insulators

Thonhauser, T., Ceresoli, D., Vanderbilt, D., et al. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.137205 · Cited by 453 · see citing works

Long range interactions in nanoscale science

French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D. N., Chaudhury, M. K., Chiang, Y., Granick, S., et al. (2010) · Reviews of Modern Physics · doi:10.1103/revmodphys.82.1887 · Cited by 441 · see citing works

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

Štich, I., Car, R., Parrinello, M., & Stefano Baroni, A. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.39.4997 · Cited by 425 · see citing works

Ab initioMolecular Dynamics in a Finite Homogeneous Electric Field

Umari, P., & Pasquarello, A. (2002) · Physical Review Letters · doi:10.1103/physrevlett.89.157602 · Cited by 400 · see citing works

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

Thonhauser, T., Zuluaga, S., Arter, C. A., et al. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.136402 · Cited by 387 · see citing works

On the large-gradient behavior of the density functional exchange energy

Becke, A. D. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451353 · Cited by 378 · see citing works

Large Scale GW Calculations

Govoni, M., & Galli, G. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct500958p · Cited by 351 · see citing works

Ab initiostudy of BaTiO3 and PbTiO3 surfaces in external electric fields

Meyer, B., & Vanderbilt, D. H. (2001) · Physical review. B, Condensed matter · doi:10.1103/physrevb.63.205426 · Cited by 344 · see citing works

X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α -quartz

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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

DiStasio, R. A., Santra, B., Li, Z., Wu, X., & Car, R. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4893377 · Cited by 323 · see citing works

Comparative van der Waals density-functional study of graphene on metal surfaces

Hamada, I., & Otani, M. (2010) · Physical Review B · doi:10.1103/physrevb.82.153412 · Cited by 320 · see citing works

Lattice dynamics of metals from density-functional perturbation theory

de Gironcoli, S. (1995) · Physical review. B, Condensed matter · doi:10.1103/physrevb.51.6773 · Cited by 310 · see citing works

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

Marek, A., Blüm, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A., Bungartz, H.-J., & Lederer, H. (2014) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/26/21/213201 · Cited by 287 · see citing works

Ab initio variational approach for evaluating lattice thermal conductivity

Fugallo, G., Lazzeri, M., Paulatto, L., & Mauri, F. (2013) · Physical Review B · doi:10.1103/physrevb.88.045430 · Cited by 279 · see citing works

Ab initio transport properties of nanostructures from maximally localized Wannier functions

Calzolari, A., Marzari, N., Souza, I., & Nardelli, M. B. (2004) · Physical Review B · doi:10.1103/physrevb.69.035108 · Cited by 278 · see citing works

Turbo charging time-dependent density-functional theory with Lanczos chains

Rocca, D., Gebauer, R., Saad, Y., & Stefano Baroni, A. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2899649 · Cited by 276 · see citing works

Van der Waals interactions in solids using the exchange-hole dipole moment model

Otero‐de‐la‐Roza, A., & Johnson, E. R. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4705760 · Cited by 255 · see citing works

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

Ceriotti, M., More, J. N., & Manolopoulos, D. E. (2013) · Computer Physics Communications · doi:10.1016/j.cpc.2013.10.027 · Cited by 255 · see citing works

Electric-field-gradient calculations using the projector augmented wave method

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Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy

Walker, B., Saitta, A. M., Gebauer, R., & Stefano Baroni, A. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.113001 · Cited by 234 · see citing works

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

Paulatto, L., Mauri, F., & Lazzeri, M. (2013) · Physical Review B · doi:10.1103/physrevb.87.214303 · Cited by 233 · see citing works

Modified Sternheimer equation for polarizability

Mahan, G. D. (1980) · Physical Review A · doi:10.1103/physreva.22.1780 · Cited by 230 · see citing works

Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

Agapito, L. A., Stefano Curtarolo, A., & Nardelli, M. B. (2015) · Physical Review X · doi:10.1103/physrevx.5.011006 · Cited by 209 · see citing works

turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

Malcıoğlu, O. B., Gebauer, R., Rocca, D., & Stefano Baroni, A. (2011) · Computer Physics Communications · doi:10.1016/j.cpc.2011.04.020 · Cited by 205 · see citing works

Order- N implementation of exact exchange in extended insulating systems

Wu, X., Selloni, A., & Car, R. (2009) · Physical Review B · doi:10.1103/physrevb.79.085102 · Cited by 200 · see citing works

Density functional theory for efficient ab initio molecular dynamics simulations in solution

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First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From α -quartz to high- Tc compounds

Gougoussis, C., Calandra, M., Seitsonen, A. P., et al. (2009) · Physical Review B · doi:10.1103/physrevb.80.075102 · Cited by 197 · see citing works

GW quasiparticle spectra from occupied states only

Umari, P., Stenuit, G., & Stefano Baroni, A. (2010) · Physical Review B · doi:10.1103/physrevb.81.115104 · Cited by 193 · see citing works

Adaptively Compressed Exchange Operator

Lin, L. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00092 · Cited by 182 · see citing works

Two-Photon Ionization of Atomic Hydrogen

Zernik, W. (1964) · Physical Review · doi:10.1103/physrev.135.a51 · Cited by 165 · see citing works

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

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First-Principles Theory of the EPR g Tensor in Solids: Defects in Quartz

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Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum

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Optimal representation of the polarization propagator for large-scale GW calculations

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Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix

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Projector augmented-wave method: Application to relativistic spin-density functional theory

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Local structure analysis in ab initio liquid water

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Vibrational properties of MnO and NiO from DFT +U -based density functional perturbation theory

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Structural evolution of amino acid crystals under stress from a non-empirical density functional

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Iterative calculations of dielectric eigenvalue spectra

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Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

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Electrostatics of solvated systems in periodic boundary conditions

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First-principles theory of orbital magnetization

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Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges

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Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration

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Spin and orbital magnetic response in metals: Susceptibility and NMR shifts

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Thermoelasticity of Fe3+‐ and Al‐bearing bridgmanite: Effects of iron spin crossover

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Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

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First-principles study of the thermal expansion of Be(101¯0)

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Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra

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Large-scale GW -BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells

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Electronic-Enthalpy Functional for Finite Systems Under Pressure

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Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations

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Reduced partition function ratios of iron and oxygen in goethite

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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

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Atomic Structure of Interface States in Silicon Heterojunction Solar Cells

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Complete 13C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces

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Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

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Titanium oxynitride-supported Ru nanoparticles as exceptional electrocatalysts for alkaline hydrogen evolution reaction

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