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Vikram Gavini's blog

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Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

Dear Colleagues,

I wish to share with you our recent article on "Higher-order adaptive finite-element method for Kohn-Sham density functional theory", which will soon appear in the Journal of Computational Physics. Below is the abstract and attached is a preprint of the article.

P. Motamarri, N.R. Nowak, K. Leiter, J. Knap, V. Gavini, Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, J. Comp. Phys. 253, 308-343 (2013).

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A homogenization analysis of the field theoretic approach to the quasi-continuum method

Dear Colleagues,

I wish to bring to your attention my recent work with Liping Liu on "A homogenization analysis of the field theoretic approach to the quasi-continuum method" to appear in the Journal of the Mechanics and Physics of Solids. Below is the abstract and attached is the preprint of the article. I will very much appreciate your comments and suggestions.

A Homogenization Analysis of the Field Theoretic Approach to the Quasi-Continuum Method

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USNCCM-11 Minisymposium on Multiscale Computation and Modeling of Microstructural Defects in Materials

11th US National Congress on Computational Mechanics 

July 25-29, 2011. Minneapolis, Minnesota

Minisymposium on Multiscale Computation and Modeling of Microstructural Defects in Materials (symposium 9.2)

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A Field Theoretic Approach to the Quasi-Continuum Method

Dear Colleagues,

I wish to bring to your attention my recent work with Mrinal Iyer on a field theoretic approach to the quasi-continuum method to appear in Journal of the Mechanics and Physics of Solids. Below is the abstract and attached is the preprint of the article. I will very much appreciate your comments and suggestions.

A Field Theoretic Approach to the Quasi-Continuum Method

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Role of the defect-core in mechanics

Through this post I wish to share some recent results that provide new insights into the role of a defect-core in mechanics. Below is the abstract of the work, and the references and links to the preprints of articles. I look forward to your comments and suggestions.

Abstract:

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Brief overview of electronic structure calculations

I am attaching a brief overview of electronic structure theories (ab-initio theories) with emphasis on the various approximations that form a basis for these theories. It also contains references that provide a comprehensive introduction to the field.

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Symposium on "Defects in materials: Theory and Applications" at 2008 ASME conference

A symposium on "Defects in materials: Theory and Applications" is being organized at the 2008 ASME conference in Boston (Oct 31-Nov6). To submitt abstracts to this symposium choose Track 12-4 (Track 12, topic 4). The abstract submission deadline is March 3, 2008. Below is the description and scope of the symposium:

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Quasi-continuum orbital-free density-functional theory : A route to multi-million atom electronic structure (DFT) calculation

I would like to share the research work I have been pursuing over the past four years. I believe, through this forum, I will be able to reach researchers with various backgrounds and expertise. Suggestions and comments from members will be very useful. I am also attaching links to preprints of manuscripts describing this work. Please follow these links:

http://www-personal.umich.edu/~vikramg/academic/Preprints/QC-OFDFT.pdf

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