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Research Interests

Research interests

Our research focuses on electronic structure method development. We formulate new methods based on machine learning and wavefunction methods and Density Functional Theory (DFT) for describing molecules and materials. We then code the new methods in efficient, parallel software. Most recently our coding efforts have been in Python (using tools as mpi4py, numpy, scipy). Want to know more? Browse the following or contact Michele via email.

PRG software

A collection of YouTube videos on QEpy     All PRG YouTube videos

PRG’s publications

 

Specific projects at PRG include:

Learn electronic structures with Quantum Machine Learning

This project involves applying machine learning approaches to learn the most useful object: the electronic structure. Check out our latest paper on this, and our code QMLearn.

Ground State and Time-dependent Orbital-Free Density Functional Theory

This project involves the development of novel nonlocal noninteracting kinetic energy functionals for bulk, semi-infinite and finite systems (such as nanoparticles). Code development in DFTpy and eDFTpy (to be released).

Subsystem Time-Dependent Density Functional Theory

This project involves the development of a real-time TDDFT algorithm for treating molecules and materials interacting with metal and semiconducting surfaces. This project takes place in our own embedded Quantum-ESPRESSO and eDFTpy (to be released) softwares.

Non-Adiabatic Dynamics with Subsystem DFT and Mean Field Excited States Methods

This project involves the development of electronic structure methods to carry out non-adiabatic molecular dynamics simulations in the framework of subsystem DFT and eXcited Constrained DFT (XCDFT). The code development for this project takes place in ADF, embedded Quantum-ESPRESSO, QEpy and eDFTpy suites of software.

The new methods are being applied to a range of problems:

  1. Polaritonic chemistry
  2. Plasmonics
  3. Organic-Metal and Organic-Semiconductor interfaces

Many Body Effects on Optical Properties and Dispersion Interactions

This project involves the development of non-local orbital-free and orbital-dependent embedding potentials for the correct treatment of (many-body) interactions between subsystems.