{"546871":{"#nid":"546871","#data":{"type":"event","title":"PhD Defense by Swarnava Ghosh","body":[{"value":"\u003Cp align=\u0022center\u0022\u003E\u003Cem\u003E\u0026nbsp;\u003C\/em\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003ESchool of Civil and Environmental Engineering\u003C\/strong\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003EPh.D. Thesis Defense Announcement\u003C\/strong\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003EEfficient Large-Scale Real-Space Electronic Structure Calculations\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003EBy\u003C\/strong\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003ESwarnava Ghosh\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003EAdvisor:\u003C\/strong\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003EDr. Phanish Suryanarayana (CEE)\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003ECommittee Members:\u003C\/strong\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003EDr. Glaucio H. Paulino (CEE), Dr. Arash Yavari (CEE),\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003EDr. Ting Zhu (ME), Dr. John E. Pask (Lawrence Livermore National Laboratory)\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003EDate \u0026amp; Time:\u003C\/strong\u003E Thursday, July 7, 2016, at 10:30AM \u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cstrong\u003ELocation:\u003C\/strong\u003E Sustainable Education Building, 122\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003ECalculations involving the electronic structure of matter provides valuable insight in understanding and predicting a wide range of materials\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eproperties. Over the course of the last few decades, Density Functional Theory (DFT) has been a reliable and popular ab-initio method. The\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eplane-wave basis is commonly employed for solving the DFT problem. However, the need for periodicity limits the effectiveness of the\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eplane-wave basis in studying localized or partially periodic systems. Furthermore, efficient use utilization modern large-scale computer\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Earchitectures is particularly challenging due to the non-locality of the basis. Real-space methods for solving the DFT problem provide an\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eattractive alternative.\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003EIn this work we present an accurate and efficient real-space formulation and parallel implementation of Density Functional Theory (DFT) for\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eperforming ab-initio simulations of isolated clusters (molecules and nanostructures), periodic (infinite crystals) and partially periodic systems\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003E(slabs and nanowires). Using the finite-difference representation, local reformulation of the electrostatics, the Chebyshev polynomial filtered\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eself-consistent field iteration, and a reformulation of the non-local component of the force, we develop SPARC (Simulation Package for\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003EAb-initio Real-space Calculations), a framework that enables the efficient evaluation of energies and atomic forces to within chemical\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eaccuracies in DFT. Through selected examples consisting of a variety of elements, we demonstrate that the developed framework obtains\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eexponential convergence in energy and forces with domain size; systematic convergence in the energy and forces with mesh-size to reference\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eplane-wave result at comparably high rates; forces that are consistent with the energy, both free from any noticeable `egg-box\u0027 effect; and\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Eaccurate ground-state properties including equilibrium geometries and vibrational spectra. We also demonstrate the weak and strong scaling\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Ebehavior of SPARC and compare with well-established and optimized plane-wave and other real-space implementations of DFT for systems\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp align=\u0022LEFT\u0022\u003Econsisting up to thousands of electrons. Overall, the developed framework is able to accurately and efficiently simulate the electronic\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003C\/p\u003E\u003Cp\u003Estructure of a wide range of material systems and represents an attractive alternative to existing codes for practical DFT simulations.\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cbr \/\u003E\u003C\/p\u003E\u003Cp align=\u0022center\u0022\u003E\u003Cbr \/\u003E\u003C\/p\u003E\u003Cp\u003E \u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":"","field_summary_sentence":[{"value":"Efficient Large-Scale Real-Space Electronic Structure Calculations"}],"uid":"27707","created_gmt":"2016-06-22 13:57:36","changed_gmt":"2016-10-08 02:18:07","author":"Tatianna Richardson","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2016-07-07T11:30:00-04:00","event_time_end":"2016-07-07T13:30:00-04:00","event_time_end_last":"2016-07-07T13:30:00-04:00","gmt_time_start":"2016-07-07 15:30:00","gmt_time_end":"2016-07-07 17:30:00","gmt_time_end_last":"2016-07-07 17:30:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"221981","name":"Graduate Studies"}],"categories":[],"keywords":[{"id":"100811","name":"Phd Defense"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1788","name":"Other\/Miscellaneous"}],"invited_audience":[{"id":"78771","name":"Public"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[],"email":[],"slides":[],"orientation":[],"userdata":""}}}