Algorithms

A significant part of my research involves theory and algorithm development for modeling dynamics of rare events, with atomistic resolution and laboratory-relevant timescales.

For this I have been involved in development of a range of algorithms drawing on fundamental results in statistical mechanics. Many of these are available ready-to- use on the scripts page, and the main publications are tabulated below.

I then make heavy use of these algorithms for tackling relevant problems in biophysical and condensed matter systems, which you can read about through the pages listed above.

Related publications:

Spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems

Tiwary & Berne, Proc. Natl. Acad. Sci. (2016).

Variationally optimized free energy flooding for rate calculation

McCarty, Valsson, Tiwary & Parrinello, Phys. Rev. Lett. (2015).

Path-integral metadynamics

Quhe, Nava, Tiwary and Parrinello, J. Chem. Theor. Comp. (2015).

A time-independent free energy estimator for metadynamics

Tiwary and Parrinello, J. Phys. Chem. B (2015).

Assessing the reliability of dynamics reconstructed from metadynamics

Salvalaglio, Tiwary and Parrinello, J. Chem. Theor. Comp. (2014).

From metadynamics to dynamics

Tiwary and Parrinello, Phys. Rev. Lett. (2013). See associated highlight in Physics!

SISYPHUS: Hybrid MC-MD approach in a general collective variable framework

Tiwary and van de Walle, Phys. Rev. B (2013).

SISYPHUS: Hybrid MC-MD approach for extended timescales

Tiwary and van de Walle, Phys. Rev. B Rapid Communications (2011).