AI summary · arXiv: 0906.0340v1 · cond-mat.other
Potential Scaling in Density Functional Theory
The essentials
- Peter Elliott and Kieron Burke explore the use of density scaling to construct more accurate approximations to the exchange-correlation functional in density functional theory
- Density scaling provides exact conditions for improving approximations to the unknown functional
- The authors introduce a conjugate potential scaling for each density scaling which provides exact relations on various important density functionals
- These relations relate functionals evaluated on exact densities of different potentials
- The authors apply these conditions to two- and four-electron ion series as an illustration
- This work contributes to advancing our understanding of how to construct more accurate approximations to the exchange-correlation functional, which is essential for predicting and interpreting properties of materials at the atomic scale.
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Prior work it builds on
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Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole.M. Levy · 1991 · Physical Review A. Atomic, Molecular, and Optical Physics · cited 223 times · Not summarized yet
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Adiabatic connection from accurate wave-function calculationsDerek Frydel, William H. Terilla, K. Burke · 1999 · Journal of Chemical Physics · cited 46 times · Not summarized yet
Abstract
An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke’s atom and the He atom. The method is easy because calculations are needed only for different values of parameters in the external potential, which can be achieved with almost any electronic structure code. Application of the method to accurate calculations on small systems should lead to benchmark adiabatic connection curves.
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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem.M. Levy · 1979 · Proceedings of the National Academy of Sciences of the United States of America · cited 1,707 times · Not summarized yet
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Sixth-order term of the gradient expansion of the kinetic-energy density functionalD. R. Murphy · 1981 · Physical Review A · cited 115 times · Not summarized yet
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Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series.C. Umrigar, X. Gonze · 1994 · Physical Review A. Atomic, Molecular, and Optical Physics · cited 285 times · Not summarized yet
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