246 citations · 590 across the 16 of their papers we have counts for
16 papers
Quantum Mechanics for Closure of Dynamical Systems
David Freeman, Dimitrios Giannakis, Joanna Slawinska
We propose a scheme for data-driven parameterization of unresolved dimensions of dynamical systems based on the mathematical framework of quantum mechanics and Koopman operator the…
Rare-Event Sampling: Occupation-Based Performance Measures for Parallel Tempering and Infinite Swapping Monte Carlo Methods
J. D. Doll, Nuria Plattner, David L. Freeman +2
In the present paper we identify a rigorous property of a number of tempering-based Monte Carlo sampling methods, including parallel tempering as well as partial and infinite swapp…
Convergence Characteristics of the Cumulant Expansion for Fourier Path Integrals
Sharif D. Kunikeev, David L. Freeman, J. D. Doll
The cumulant representation of the Fourier path integral method is examined to determine the asymptotic convergence characteristics of the imaginary-time density matrix with respec…
Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system
Dubravko Sabo, J. D. Doll, David L. Freeman
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster…
Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters
Dubravko Sabo, Cristian Predescu, J. D. Doll +1
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity an…
Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride
Cristian V. Diaconu, Art E. Cho, J. D. Doll +1
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nick…