February 2011

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:: ASESMA NEWSLETTER, FEB 2011 ::

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Hi Everyone:

This month I'm excited to bring your attention to Nanohub, a free web-based

resource for learning about nanoscience. I think many of you will be

interested in the resources available on the Nanohub website, exploring the

wealth of freely shared information or for just playing around with cool

simulations.

We also bring you some recent accomplishments of the ASESMA participants, news

of a workshop on solar cells, and our monthly journal article.

Enjoy!

Best regards,

Alison

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:: CONTENTS ::

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1) Notable achievements

2) Web resource: Nanohub

3) Journal article of the month: Sinead's pick

4) Solar cell materials workshop

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:: ACHIEVEMENTS ::

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Isaac Motochi (ASESMA class of 2010) cleared the M.Sc program at Moi

University- Kenya. As of this month, he will be reporting at the University

of Witwatersrand, South Africa to start a PhD.

Kingsley Obodo (ASESMA class of 2010) has recently joined the University of

Pretoria for a PhD under supervision by Nithaya Chetty. He secured a bursary

for three years from the university. He is currently working on a problem that

he began whilst still in Nigeria on modifying the band-offset in boronitrene

(single layer of B and N in the honeycomb structure). He has been accessing QE

on the CHPC. For his PhD thesis, he will be exploring the DFT+U scheme in his

investigations of U and its oxides. There is a resurgent interest in nuclear

energy, and recent extensions of DFT are making it possible to study the

lanthanides and actinide more accurately. There is a lot of scope for new

studies in these areas.

Cecil Naphtaly (ASESMA class of 2010) has just presented his MSc oral defense

in Kenya, and will also be joining the University of Pretoria under the

supervision of Walter Meyer. He will be investigating radiation-induced

defects and defect complexes in various semiconductors, and will be exploring

the transition states for these defect systems.

Congratulations Isaac, Kingsley, and Cecil!

If you have some good news to share, please send it to Alison so we can

include it in next month's newsletter.

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:: WEB RESOURCE OF THE MONTH ::

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Nanohub http://nanohub.org/

The Nanohub project provides tools for learning, teaching, and exploring

nanoscience topics. That's the short explanation. The long explanation,

however, could take all day. It has course materials for dozens of subjects,

like molecular dynamics and nanoscale transistors, with downloadable lecture

videos and slides. It has a stash of publications, such as a thesis on

modeling quantum dot growth and a guide to calculating phonon-electron

scattering with non-equilibrium Green's functions. It has embedded

calculation tools, where you can simulate spinodal decomposition or do DFT

calculations of small molecules. And much more.

As an example, let me direct your attention to this tool, built by some of my

coworkers at LBL: http://nanohub.org/resources/berkeleygw/ It piggy-backs

three advanced codes to allow you to, (1) calculate the LDA bandstructure of

silicon or benzene, (2) use the GW approximation to improve on the resulting

eigenstates, and (3) project the resulting states on Wannier functions to get

the quasiparticle bandstructure or molecular orbital energies.

Anyone in the world can get a free account; all you need is a computer and an

internet connection. The graphics for the embedded tools are a bit slow and

buggy, but at least you don't loose your session if you temporarily loose your

internet connection. I haven't spent much time on Nanohub yet, so I can't

promise that it is completely awesome, but it looks worthwhile. The quantity

of free, useful information they offer definitely looks valuable, and I urge

everyone to check it out.

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:: JOURNAL ARTICLE OF THE MONTH ::

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"A one-dimensional ice structure built from pentagons"

J. Carrasco, A. Michaelides, M. Forster, S. Haq, R. Raval

and A. Hodgson

Nature Materials Vol 8 May 2009 p427

Sinead says:

"Modeling water is one of the biggest problems addressed by Density Functional

Theory. It's a particularly tricky problem since a variety of different

structures for ice have been found experimentally and using ab initio

calculations. Adding to this complication is the study of the nucleation of

ice on a substrate. In this article the interplay of calculations and

experiment helps to shed light on the nucleation of ice on Cu. Rather than

forming the usual hexagonal-based structures, it is found that pentagons are

preferentially formed. The theoretical investigation involved calculating the

relative energies of adsorption for a variety of different surface

configurations. Forming five-sided shapes is quite unusual in nature as

regular pentagons cannot be used to tile a 2D plane."

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:: WORKSHOP ANNOUNCEMENT ::

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The International Center for Materials Research is hosting a workshop on

Emerging Materials for Thin Film Solar Cells. It will be held at the

University of California, Santa Barbara, for August 7-13, 2011. From their

description: "This workshop will introduce the issues of solar energy

conversion and the grand challenges in materials design to achieve high solar

power conversion efficiency and practicality."

They can provide partial travel support for international participants, up to

$450. Apply at the website:

http://www.icmr.ucsb.edu/programs/thinfilmsolarcells.html

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