Authors
Citations
- Shock wave study of the α ⇄ ε phase transition in iron
- Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
- Synthesis of superhard cubic BC2N
- Band theory and Mott insulators: HubbardUinstead of StonerI
- Projector augmented-wave method
- Exchange-hole dipole moment and the dispersion interaction revisited
- Generalized Gradient Approximation Made Simple
- Lead: X-ray Diffraction Study of a High-Pressure Polymorph
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- Influence of the exchange screening parameter on the performance of screened hybrid functionals
- High-pressure phase transitions in CaTe and SrTe
- Occupation matrix control of d- and f-electron localisations using DFT + U
- Superconductivity above 150 K in HgBa2Ca2Cu3O8+δ at high pressures
- Tests of a ladder of density functionals for bulk solids and surfaces
- Structural phase transitions of alkali metal pnictides and chalkogenides
- Pressure-Induced Phase Transformation in NaCl
- Ruby under pressure
- Diamond anvil cell, 50th birthday
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- A fast and robust algorithm for Bader decomposition of charge density
- High‐pressure X‐ray structural study of BeO and ZnO to 200 GPa
- Crystal structures of group IVa metals at ultrahigh pressures
- Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
- Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach
- O(N)LDA+Uelectronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis
- Pressure‐Induced Phase Transformation of HfO2
- Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
- Pressure-induced structural phase transitions in zirconia under high pressure
- On the large-gradient behavior of the density functional exchange energy
- high-temperature phase diagram of magnesium
- Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- Finite Elastic Strain of Cubic Crystals
- Phase transitions under shock-wave loading
- Assessment and validation of a screened Coulomb hybrid density functional
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
- Hybrid functionals based on a screened Coulomb potential
- Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
- A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- Assessing the performance of recent density functionals for bulk solids
- Improved grid‐based algorithm for Bader charge allocation
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- nanoHUB.org: Advancing Education and Research in Nanotechnology
- Phase transition in SrO
- HIGH-PRESSURE SYNTHESIS, CHARACTERIZATION, AND TUNING OF SOLID STATE MATERIALS
- A grid-based Bader analysis algorithm without lattice bias
- Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
- Density functional theory with London dispersion corrections
- The FAIR Guiding Principles for scientific data management and stewardship
- Reproducibility in density functional theory calculations of solids
- High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Performance of various density-functional approximations for cohesive properties of 64 bulk solids
- Superconductivity at 250 K in lanthanum hydride under high pressures
- high-temperature synthesis in solid state chemistry
- Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems
- Sim2Ls: FAIR simulation workflows and data
- 2D rare-earth metal carbides (MXenes) Mo2NdC2T2 electronic structure and magnetic properties: A DFT + U study
- Effects of dispersion corrections on the theoretical description of bulk metals
- Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN4 Tetrahedra
- B1-B2 transition in shock-compressed MgO
- Putting error bars on density functional theory