Welcome to the

Hirshberg Lab

A Research Group in Theoretical Chemistry

Investigating Phenomena at the Interface of Chemistry and Physics, One Atom at a Time.


Path integral MD

Developing classical molecular dynamics (MD) simulations that provide quantum expectation values for condensed phase systems.


ML and simulations

Applying powerful machine learning (ML) tools, such as artificial neural networks, to push the boundaries of molecular simulations.


Enhanced Sampling

Using simulations to investigate slow chemical transformations, such as protein folding or crystal nucleation and growth.

PIMD card
Artist rendition of Path integral configurations for two indistinguishable particles
(by Shiran Hirshberg)

Research spotlight: Path integral molecular dynamics including exchange effects.

Being bosons or fermions is one of the most fundamental properties of quantum particles. PIMD simulations allow us to study thermodynamic properties of quantum systems using classical molecular dynamics - a great computational advantage. However, they completely neglect effects due to exchange. We have recently solved this important problem by developing a new PIMD method for bosons and fermions.

Podcast interview with Barak (1:03)
Illustration of how stochastic resetting can accelerate molecular simulations

Research spotlight: Stochastic Resetting for Enhanced Sampling

Molecular dynamics simulations provide insights into various processes and have different technological applications, including drug design. However, these simulations are limited to processes slower than one-millionth of a second, and cannot describe slower processes such as protein folding and crystal nucleation. Counter-intuitively, we showed that we can accelerate simulations through randomly stopping, and restarting them.

We are hiring!

Several positions are available at all levels (Postdoc, PhD, MSc, undergratuate interns).
If you are interested in discovering how machine learning can improve molecular simulations, how to study quantum condensed phase systems using classical simulations, or how to apply these tools to exotic quantum materials or chemical reactions on water surfaces - get in touch!
To apply, please send your CV and a short description of your research interests to Barak.

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