Simple pair-potentials and pseudo-potentials for warm-dense matter applications

@inproceedings{Dharmawardana2021SimplePA,
  title={Simple pair-potentials and pseudo-potentials for warm-dense matter applications},
  author={M. W. Chandre Dharma-wardana},
  year={2021}
}
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with complex tetrahedral or other structural bonding features. Density functional theory asserts that only one-body electron densities, and one-body ion densities are needed for a complete description of electron-ion systems. DFT is used here to reduce both the… 
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References

SHOWING 1-10 OF 62 REFERENCES
Theory of complex fluids in the warm dense matter regime and application to an unusual phase transition in liquid carbon
Data from recent laser‐shock experiments or from simulations using density functional theory (DFT), molecular dynamics (MD), path integrals etc. that are available for warm dense carbon are compared
Density Functional and Non-Equilibrium Methods for Unusual States of Matter Produced Using Short-Pulse Lasers
Density functional theory (DFT)1–3 has proved itself as a very effective first principles calculational method for describing the electronic and structural properties of atoms, solids, liquids and
A simple empirical N-body potential for transition metals
Abstract A simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals. The model energy consists of a bonding term, which is the
Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas
Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the
A selfconsistent calculation of the rigid neutral atom density according to the auxiliary neutral atom model
A selfconsistent calculation of the displaced charge density n'(r) around a completely screened ionic potential V0 in a metal has been carried out for the Hartree-Fock-Slater equations. V/sub /0 is
Some non-structural aspects of the theory of metals
This paper is a qualitative discussion of some features of the electronic structure of metals that are almost independent of the arrangement of the atoms. In any densely packed assembly, solid or
A Review of Studies on Strongly‐Coupled Coulomb Systems Since the Rise of DFT and SCCS‐1977
The conferences on “Strongly Coupled Coulomb Systems” (SCCS) arose from the “Strongly Coupled Plas‐mas” meetings, inaugurated in 1977. The progress in SCCS theory is reviewed in an ‘author‐centered’
...
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