About MIT@nanoHUB

MIT@nanoHUB is a new collaborative node for computational nanoscience at the Network for Computational Nanotechnology (NCN), a multi-institutional NSF consortium based at Purdue University.

The mission of the NCN is to connect theory, experiment, and computation in a way that makes a difference to the future of nanotechnology. As part of the NSF's infrastructure for the National Nanotechnology Initiative, the NCN engages the community through workshops and seminars and novel educational resources.

MIT@nanoHUB is hosted jointly by Jeffrey Grossman (MIT) and Jeffrey Neaton (The Molecular Foundry Theory Facility) at LBNL. Our role is to leverage substantial on-going research efforts in the electronic structure theory of nanostructures already underway, as well as disseminate and integrate computational tools into some of the top experimental programs in nanoscience worldwide.

More information about the MIT@nanoHUB team and activities will be posted here as the program is established and transitioned from UC Berkeley, during this next year.

MIT-MF@nanoHUB Team

Examples of Tools Developed thus Far from this Partnership

  1. BulletStrainBands: A Density Functional Theory-based Tool

StrainBands uses first-principles density functional theory to compute the bandstructures, densities of states, charge densities, and Wannier functions of semiconductors, in equilibrium, under pressure or strain, and under unaxial stress.

PWscf and Quantum-Espresso v3.2.2 are used to perform eclectronic structure calculations. Maximally-localised Wannier functions are calculated by Wannier90 v1.0.2


Josef Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey Grossman, Eric Schwegler

Go to StrainBands at the nanoHUB

  1. BulletQWalk: Quantum Monte Carlo

Quantum Monte Carlo methods solve the Schrodinger equation for many electrons to high accuracy--exactly in some cases. In most implementations, it also has favorable scaling with system size, approximately the same as mean-field theories like density functional theory, although with a larger prefactor. This allows us to obtain accurate ground and excited state energies for realistic chemical systems. Quantities such as binding energies, reaction barriers, and band gaps are accurately simulated using QMC methods.

This tool provides a convenient way to learn about and compare the most common QMC methods: Variational Monte Carlo and Diffusion Monte Carlo. It uses as a backend QWalk, an open-source program that implements several QMC methods.


Lucas Wagner, Jeffrey Grossman, Jeffrey B. Neaton

Go to QWalk at the nanoHUB


Nanoscience at Work: Creating Energy from Sunlight

Professor Paul Alivisatos talks about the Helios Project for the 'Science at the Theater' series at the Berkeley Repertory Theater in Berkeley, California on May 14, 2007.

The Energy Problem: What the Helios Project Can Do About It

Nobel Prize winner Steven Chu talks about the Helios Project for the 'Science at the Theater' series at the Berkeley Repertory Theater in Berkeley, California on April 23, 2007.

The basics of quantum Monte Carlo

Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. Lucas Wagner explains quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.

MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

Jeff Neaton discusses the use of an established, first-principles many-electron self-energy approach, within the GW approximation, to study the impact of correlation on electronic level alignment at physisorbed metal-organic interfaces.


Jeff Grossman (co-PI)

Jeff Neaton (co-PI)
Molecular Foundry, LBNL

Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge MA 02139-4307