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Deorbitalized meta-GGA exchange-correlation functionals in solids
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Laplacian‐based models for the exchange energy
inferredcites →https://doi.org/10.1002/qua.560240302openalex-snapshot
Density functionals for coulomb systems
inferredcites →https://doi.org/10.1002/qua.560410311openalex-snapshot
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inferredcites →https://doi.org/10.1002/qua.560560808openalex-snapshot
Determining and extending the domain of exchange and correlation functionals
inferredcites →https://doi.org/10.1007/978-3-642-14090-7openalex-snapshot
Density Functional Theory: An Advanced Course
inferredcites →https://doi.org/10.1016/0927-0256(96)00008-0openalex-snapshot
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
inferredcites →https://doi.org/10.1016/j.cpc.2010.04.018openalex-snapshot
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
inferredcites →https://doi.org/10.1016/j.cplett.2008.02.042openalex-snapshot
Comparison between optimized effective potential and Kohn–Sham methods
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The calculation of atomic fields
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Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions
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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
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Optimized Effective Potential for Atoms and Molecules
inferredcites →https://doi.org/10.1038/nchem.2535openalex-snapshot
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
inferredcites →https://doi.org/10.1063/1.2213970openalex-snapshot
A simple effective potential for exchange
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Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
inferredcites →https://doi.org/10.1073/pnas.1423145112openalex-snapshot
Semilocal density functional obeying a strongly tightened bound for exchange
inferredcites →https://doi.org/10.1073/pnas.1621352114openalex-snapshot
Understanding band gaps of solids in generalized Kohn–Sham theory
inferredcites →https://doi.org/10.1073/pnas.76.12.6062openalex-snapshot
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem
inferredcites →https://doi.org/10.1080/00268976.2010.518982openalex-snapshot
Variational fitting methods for electronic structure calculations
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Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory
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Quadratic integration over the three-dimensional Brillouin zone
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physreva.57.189openalex-snapshot
Exchange-correlation density functional beyond the gradient approximation
inferredcites →https://doi.org/10.1103/physreva.96.052512openalex-snapshot
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.44.7888openalex-snapshot
Precise density-functional method for periodic structures
inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot
Ab initio molecular dynamics for liquid metals
inferredcites →https://doi.org/10.1103/physrevb.49.14251openalex-snapshot
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
inferredcites →https://doi.org/10.1103/physrevb.49.16223openalex-snapshot
Improved tetrahedron method for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.50.10498openalex-snapshot
Fourth-order gradient corrections to the exchange-only energy functional: Importance of ∇2 ncontributions
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot
From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.63.224115openalex-snapshot
Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
inferredcites →https://doi.org/10.1103/physrevb.75.155109openalex-snapshot
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
inferredcites →https://doi.org/10.1103/physrevb.93.205205openalex-snapshot
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
inferredcites →https://doi.org/10.1103/physrevlett.102.226401openalex-snapshot
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
inferredcites →https://doi.org/10.1103/physrevlett.115.036402openalex-snapshot
Strongly Constrained and Appropriately Normed Semilocal Density Functional
inferredcites →https://doi.org/10.1103/physrevlett.115.115501openalex-snapshot
Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.79.2089openalex-snapshot
Exact Kohn-Sham Exchange Potential in Semiconductors
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
inferredcites →https://doi.org/10.1103/physrevx.6.041005openalex-snapshot
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
inferredcites →https://doi.org/10.48550/arxiv.1510.05712openalex-snapshot
SCAN+rVV10: A promising van der Waals density functional
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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