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Quantum monte carlo methods for constrained systems
The torsional ground state for ethane, the torsional, rotational, and mixed torsional and
rotational ground state of propane are computed with a version of diffusion Monte Carlo …
rotational ground state of propane are computed with a version of diffusion Monte Carlo …
Quantum Monte Carlo simulations of selected ammonia clusters (n= 2–5): Isotope effects on the ground state of typical hydrogen bonded systems
Variational Monte Carlo, diffusion Monte Carlo, and stereographic projection path integral
simulations are performed on eight selected species from the (NH 3) n,(ND 3) n,(NH 2 D) n …
simulations are performed on eight selected species from the (NH 3) n,(ND 3) n,(NH 2 D) n …
Quantum correlations of identical particles subject to classical environmental noise
In this work, we propose a measure for the quantum discord of indistinguishable particles,
based on the definition of entanglement of particles given in Wiseman and Vaccaro (Phys …
based on the definition of entanglement of particles given in Wiseman and Vaccaro (Phys …
Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations
We carry out Diffusion Monte Carlo simulations of up to five hydrogen molecules aggregated
with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point …
with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point …
On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion
We develop a set of diffusion Monte Carlo algorithms for general compactly supported
Riemannian manifolds that converge weakly to second order with respect to the time step …
Riemannian manifolds that converge weakly to second order with respect to the time step …
Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O2@ Hen
M Mella - The Journal of chemical physics, 2011 - pubs.aip.org
Exploiting the theoretical treatment of particles diffusing on corrugated surfaces and the
isomorphism between the “particle on a sphere” and a linear molecule rotation, a new …
isomorphism between the “particle on a sphere” and a linear molecule rotation, a new …
On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks
We test the second order Milstein method adapted to simulate diffusion in general compact
Riemann manifolds on a number of systems characterized by nonconfining potential energy …
Riemann manifolds on a number of systems characterized by nonconfining potential energy …
A rare event sampling method for diffusion Monte Carlo using smart darting
We identify a set of multidimensional potential energy surfaces sufficiently complex to cause
both the classical parallel tempering and the guided or unguided diffusion Monte Carlo …
both the classical parallel tempering and the guided or unguided diffusion Monte Carlo …
Ring polymer dynamics for rigid tops with an improved integrator
When working in curved spaces, such as those created with the introduction of holonomic
constraints, or those generated from the parameters of Lie groups, the presence of a non …
constraints, or those generated from the parameters of Lie groups, the presence of a non …
Ring polymer dynamics in curved spaces
T 1, mapped by a stereographic projection using three potentials. Two of these are
quadratic, and one is a nonconfining sinusoidal model. We propose a new class of …
quadratic, and one is a nonconfining sinusoidal model. We propose a new class of …