15 citations · 42 across the 6 of their papers we have counts for
6 papers
Adaptive tensor train metadynamics for high-dimensional free energy exploration
Nils E. Strand, Siyao Yang, Yuehaw Khoo +1
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling…
From high-dimensional committors to reactive insights
Nils E. Strand, Schuyler B. Nicholson, Hadrien Vroylandt +1
Transition path theory (TPT) offers a powerful formalism for extracting the rate and mechanism of rare dynamical transitions between metastable states. Most applications of TPT eit…
Using tensor network states for multi-particle Brownian ratchets
Nils E. Strand, Hadrien Vroylandt, Todd R. Gingrich
The study of Brownian ratchets has taught how time-periodic driving supports a time-periodic steady state that generates nonequilibrium transport. When a single particle is transpo…
Computing time-periodic steady-state currents via the time evolution of tensor network states
Nils E. Strand, Hadrien Vroylandt, Todd R. Gingrich
We present an approach based upon binary tree tensor network (BTTN) states for computing steady-state current statistics for a many-particle 1D ratchet subject to volume exclusion…
Current inversion in a periodically driven two-dimensional Brownian ratchet
Nils E. Strand, Rueih-Sheng Fu, Todd R. Gingrich
It is well-known that Brownian ratchets can exhibit current reversals, wherein the sign of the current switches as a function of the driving frequency. We introduce a spatial discr…
Imaginary shift in CASPT2 nuclear gradient and derivative coupling theory
Jae Woo Park, Rachael Al-Saadon, Nils E. Strand +1
We report the analytical nuclear gradient theory for complete active space second-order perturbation theory (CASPT2) with imaginary shift, which is commonly used to avoid divergenc…