Publications

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Author • 2015

On the convergence of Diffusion Monte Carlo in non-Euclidean spaces. Part I. Free diffusion

Article, J. Chem. Phys. 142, 114110 (2015).

Co-Authored with M. Mella

Author • 2015

On the convergence of Diffusion Monte Carlo in non-Euclidean spaces. Part II. Diffusion with sources and sinks

Article, J. Chem. Phys. 142, 114111 (2015).

Co-Authored with M. Mella

Author • 2009

Stochastic Simulations of Clusters: Quantum Methods in Flat and Curved Spaces

Book, CRC press

Research Summary

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I have years of experience in developing and implementing quantum methods to study molecular clusters and similar types of condensed matter. Clusters are  special states of matter created naturally in extreme low pressure and low temperature environments.  Clusters are the seeds of  planetary systems, they can be found in nebulas, in interstellar space, and can be created routinely in laboratory settings. The interest in clusters continues to grow as applications emerge in the field of nanotechnology and material science.  Could one fabricate a nanoscale rechargeable lithium ion battery? What "solvents" would work? What would the technical advantages be?  Aside from the potential engineering applications, scientists are interested in answering more fundamental questions: Why clusters form in the first place?  What are their physical, thermodynamic, kinetic and reactive properties like?  What are the correct laws of physics that describe and predict best the properties of clusters? This last question turns out to be quite complicated, as the laws of quantum physics do play a role at low temperature, and when the relative masses associated with dynamic degrees of freedom are sufficiently small.  In this regard, the quantum theory of molecular aggregates is in its infancy. The laws of physics (i.e. the Schroedinger equation, or the Feynman Path Integral) are well established,  but their implementation to  molecular matter is extremely challenging.