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6 papers · 1 filter
Locating transition states using double-ended classical trajectories
A. Matro, D. L. Freeman, J. D. Doll
In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this…
The Construction of Double-Ended Classical Trajectories
A. E. Cho, J. D. Doll, D. L. Freeman
In the present paper we describe relaxation methods for constructing double-ended classical trajectories. We illustrate our approach with an application to a model anharmonic syste…
Many-body trial wave functions for atomic systems and ground states of small noble gas clusters
Andrei Mushinski, M. P. Nightingale
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``-Ne") at…
Decisions, Decisions: Noise and its Effects on Integral Monte Carlo Algorithms
J. D. Doll, D. L. Freeman
In the present paper we examine the effects of noise on Monte Carlo algorithms, a problem raised previously by Kennedy and Kuti (Phys. Rev. Lett. {\bf 54}, 2473 (1985)). We show th…
Monte Carlo Studies of the Orientational Order-Disorder Phase Transition in Solid Ammonium Chloride
Robert Q. Topper, David L. Freeman
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered phase to the orientationally disordered phase. An effective…
Fourier Path Integral Monte Carlo Method for the Calculation of the Microcanonical Density of States
David L. Freeman, J. D. Doll
Using a Hubbard-Stratonovich transformation coupled with Fourier path integral methods, expressions are derived for the numerical evaluation of the microcanonical density of states…