Eric D. Chisolm

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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 by Wallace [Phys. Rev. E 56, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric(More)
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 electronphonon terms, both(More)
A theoretical model for self-dynamic response is developed using vibration-transit theory, and is applied to liquid sodium at all wave vectors q from the hydrodynamic regime to the free particle limit. In this theory the zeroth-order Hamiltonian describes the vibrational motion in a single random valley harmonically extended to infinity. This Hamiltonian is(More)
In the original formulation of vibration-transit (V-T) theory for monatomic liquid dynamics, the transit contribution to entropy was taken to be a universal constant, calibrated to the constant-volume entropy of melting. This model suffers two deficiencies: (a) it does not account for experimental entropy differences of +/-2% among elemental liquids and (b)(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)
V-T theory is constructed in the many-body Hamiltonian formulation, and is being developed as a novel approach to liquid dynamics theory. In this theory the liquid atomic motion consists of two contributions, normal mode vibrations in a single representative potential energy valley, and transits, which carry the system across boundaries between valleys. The(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)
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 electronphonon terms, both(More)