Nonlocal pseudopotential energy density functional for orbital-free density functional theory
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Title
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Authors
Keywords
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Journal
Nature Communications
Volume 13, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2022-03-16
DOI
10.1038/s41467-022-29002-3
References
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Related references
Note: Only part of the references are listed.- Random Structure Searching with Orbital-Free Density Functional Theory
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- Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
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- Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids
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- Two-point weighted density approximations for the kinetic energy density functional
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- ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
- (2016) Wenhui Mi et al. COMPUTER PHYSICS COMMUNICATIONS
- First-principle optimal local pseudopotentials construction via optimized effective potential method
- (2016) Wenhui Mi et al. JOURNAL OF CHEMICAL PHYSICS
- Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms
- (2016) Mohan Chen et al. Journal of Chemical Theory and Computation
- Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
- (2015) Mohan Chen et al. COMPUTER PHYSICS COMMUNICATIONS
- Orbital-free density functional theory implementation with the projector augmented-wave method
- (2014) Jouko Lehtomäki et al. JOURNAL OF CHEMICAL PHYSICS
- Angular momentum dependent orbital-free density functional theory: Formulation and implementation
- (2014) Youqi Ke et al. PHYSICAL REVIEW B
- Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
- (2013) Valentin V. Karasiev et al. PHYSICAL REVIEW B
- Angular-Momentum-Dependent Orbital-Free Density Functional Theory
- (2013) Youqi Ke et al. PHYSICAL REVIEW LETTERS
- CALYPSO: A method for crystal structure prediction
- (2012) Yanchao Wang et al. COMPUTER PHYSICS COMMUNICATIONS
- Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
- (2011) S. Laricchia et al. Journal of Chemical Theory and Computation
- Semiclassical Neutral Atom as a Reference System in Density Functional Theory
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Nonlocal orbital-free kinetic energy density functional for semiconductors
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- Crystal structure prediction via particle-swarm optimization
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- Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules
- (2009) Lucian A. Constantin et al. PHYSICAL REVIEW B
- Transferable local pseudopotentials for magnesium, aluminum and silicon
- (2008) Chen Huang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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