{"id":434,"date":"2019-11-09T19:40:45","date_gmt":"2019-11-09T19:40:45","guid":{"rendered":"http:\/\/sites.rutgers.edu\/prg\/?page_id=434"},"modified":"2025-07-27T14:03:17","modified_gmt":"2025-07-27T14:03:17","slug":"research-interests","status":"publish","type":"page","link":"https:\/\/sites.rutgers.edu\/prg\/about-us\/research-interests\/","title":{"rendered":"Research Interests"},"content":{"rendered":"
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Research interests<\/span><\/p>\n<\/div>\n

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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.<\/p>\n

PRG software<\/a><\/p>\n

A collection of YouTube videos on QEpy\u00a0<\/a>\u00a0 \u00a0 All PRG YouTube videos<\/a><\/p>\n

PRG’s publications<\/a><\/p>\n

 <\/p>\n

Specific projects at PRG include:<\/strong><\/h3>\n

Learn electronic structures with Quantum Machine Learning<\/h3>\n

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

Ground State and Time-dependent Orbital-Free Density Functional Theory<\/h3>\n

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<\/a> and eDFTpy (to be released).<\/p>\n

Subsystem Time-Dependent Density Functional Theory<\/h3>\n

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<\/a> and eDFTpy (to be released) softwares.<\/p>\n

Non-Adiabatic Dynamics with Subsystem DFT and Mean Field Excited States Methods<\/h3>\n

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,<\/a>\u00a0embedded Quantum-ESPRESSO<\/a>, QEpy and eDFTpy suites of software.<\/p>\n

The new methods are being applied to a range of problems:<\/p>\n

    \n
  1. Polaritonic chemistry<\/li>\n
  2. Plasmonics<\/li>\n
  3. Organic-Metal and Organic-Semiconductor interfaces<\/li>\n<\/ol>\n

    Many Body Effects on Optical Properties and Dispersion Interactions<\/h3>\n

    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.<\/p>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

    Research interests Our research focuses on electronic structure method development. 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