Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login
News02 category

Article by Irish Scientist Featured in The Journal of Chemical Physics

Posted on 16 April 2014

An article titled Single electron states in polyethylene by Y. Wang, D. MacKernan, D. Cubero D. F. Coker and N. Quirke is featured in the next week issues of The Journal of Chemical Physics and makes its cover. Donal MacKernan is currently researcher at UCD. Part of the computations reported in the paper were carried out using the National HPC Service Resources.

We present the abstract of the papers below with full access available at http://dx.doi.org/10.1063/1.4869831

We report computer simulations of an excess electron in various structural motifs of polyethylene at room temperature, including lamellar and interfacial regions between amorphous and lamellae, as well as nanometre-sized voids. Electronic properties such as density of states, mobility edges, andmobilities are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic density of states for a heterogeneous material can be approximated by summing the single phase density of states weighted by their corresponding volume fractions. Additionally, a quantitative connection between the localized states of the excess electron and the local atomic structure is presented.

The Journal of Chemical Physics, volume 140, issue 15, cover


 

News & Events

People02 category We're Hiring.. Again!
ESCAPE Computational Scientist and Research Performance Engineer
News02 category 15th PRACE Call for Project Access is now open
15th PRACE Call for Project Access is now open from April 5th to May 30th, 2017
News01 category SHAPE 5th Call Open
Opens March 31, Closes June 1
People02 category Beyond Moore’s law: disruptive technology, opportunities and policy challenges
JC Desplat to address the Institute of European Affairs March 27th
News02 category SESAME Net officially launches the HPC4SME Assessment Tool
Free assessment tool for SMEs to discover their HPC potential
Wine01 category Roberto Viola on HPC and Competitiveness in Ireland & Europe
Wed 30 Nov, Royal Irish Academy, Dawson St, Dublin
News02 category ICHEC Director receives top French Honour
Professor JC Desplat, ICHEC director has received the title of Chevalier de l'Ordre des Palmes
News02 category PRACE CodeVault Launched
Open repository of HPC code samples launched