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- Eric D Chisolm, Scott D Crockett, Duane C Wallace
- 2008

We propose a means for constructing highly accurate equations of state (EOS) for elemental solids and liquids essentially from first principles, based upon a particular decomposition of the underlying condensed matter Hamiltonian for the nuclei and electrons. We also point out that at low pressures the neglect of anharmonic and electron-phonon terms, both… (More)

- E Holmström, N Bock, Travis B Peery, R Lizárraga, G De Lorenzi-Venneri, Eric D Chisolm +1 other
- 2009

It is possible in principle to probe the many–atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [Phys. Rev. E 56, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric classification of… (More)

We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the " random " class) vastly outnumbers the others and all whose members have the same depth and normal mode spectrum; and (2) the motion of particles in the… (More)

We calculate the logarithmic moment of the phonon frequency spectrum at a single density for 29 monatomic liquids using two methods, both suggested by Wallace's theory of liquid dynamics: The first method relies on liquid entropy data and the second on neutron scattering data in the crystal phase. This theory predicts that for a class of elements called… (More)

A transit is the motion of a system from one many-particle potential energy valley to another. We report the observation of transits in molecular dynamics calculations of supercooled liquid argon and sodium. Each transit is a correlated simultaneous shift in the equilibrium positions of a small local group of particles, as revealed in the fluctuating graphs… (More)

We present a model for the motion of an average atom in a liquid or supercooled liquid state and apply it to calculations of the velocity autocorrelation function Z(t) and diffusion coefficient D. The model trajectory consists of oscillations at a distribution of frequencies characteristic of the normal modes of a single potential valley, interspersed with… (More)

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