Software#

We build software infrastructure for computational light-matter science and beyond.

MDCavity molecular dynamics for vibrational strong coupling EMMaxwell solvers coupled to molecular and material response QMElectronic-structure and nuclear quantum dynamics AIAI Agent workflows for accelerated scientific discovery

Core Simulation Codes

Below are the major simulation codes we have developed for light-matter dynamics.

MaxwellLink

MaxwellLink is a general-purpose framework for self-consistent light-matter dynamics. It utilizes a robust TCP/UNIX socket interface to couple EM solvers with a wide range of molecular drivers.

Cavity Molecular Dynamics

CavMD extends molecular dynamics to describe molecular polaritons, hybrid light-matter states. It is useful for describing realistic molecular dynamics under collective vibrational strong coupling.

FDTD-Bath extends conventional FDTD electrodynamics to include explicit molecular bath degrees of freedom, enabling the simulation of non-Markovian bath effects or dark states in light-matter dynamics.

Scientific Software Ecosystems

Our group also contributes to larger scientific software ecosystems to make advanced light-matter simulation methods more accessible to the community.

i-PI

i-PI is an open-source Python engine for advanced classical and path-integral molecular dynamics. CavMD was developed on top of the i-PI interface, and initial cavity molecular dynamics features are now available in i-PI 3.0.

Q-Chem

Q-Chem is a large electronic-structure package written primarily in C++. We implemented real-time multicomponent electronic-structure methods for nonadiabatic nuclear quantum effects in realistic systems.

AI Research Tools

We are also interested in building AI tools to accelerate scientific discovery. Stay tuned!

FermiLink

FermiLink is an agent framework for multidomain autonomous scientific simulations and optimization.

PaperRadar

PaperRadar, released in 2023, is an AI-powered weekly email service for personalized preprint recommendations.