Tags: density functional theory

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  1. Atomistic Studies of Structure-Property Relationships in Actinide and Transition Metal Alloys

    10 Jun 2021 | Contributor(s):: Startt, Jacob K.

    Advisors: Chaitanya Deo, Hamid Garmestani, Yan Wang, Farzad Rahnema, Preet Singh, Stephen RaimanIn this thesis, structure-property relationships are investigated for a series of nuclear material systems using density functional theory (DFT). Each chapter presents a unique problem within the field...

  2. Ethylene/Ethane Separation in Metal-Organic Framework by Computational Modeling

    10 Jun 2021 | Contributor(s):: You, Wenqin

    Advisors: David S Sholl, Krista S Walton, Ryan P. Lively, Matthew J. Realff, Eric VogelMetal-organic frameworks (MOFs) with open metal sites (OMS) are known tohave selectivity in olefin/paraffin separations because of p-p interactions between olefindouble bonds and OMS. This dissertation utilized...

  3. The Role of Interfaces and Defects on the Thermal Transport in Nano-Electronic Semiconducting Materials

    14 Jan 2020 | Contributor(s):: Yan, Zhequan

    Advisors: Satish Kumar, Zhuomin Zhang, Eric Vogel, Seung Soon Jang, Matthew McDowellAs the device dimension scales down and power dissipation increases in the electronic devices, the inefficient thermal management becomes challenging for the performance and reliability. Phonons are expected to be...

  4. Computational Study of Point Defects in Metal-Organic Frameworks

    16 Jan 2019 | Contributor(s):: Han, Chu

    Advisors: David S. Sholl, Angus P. Wilkinson, Thomas M. Orlando, Meilin Liu, David SherrillMetal-Organic Frameworks (MOFs) are a class of porous materials composed of metal clusters connecting by organic ligands and forming in one-, two-, or three- dimensional structures. The tunable pore sizes,...

  5. Interatomic Potentials Repository Project (IPRP)

    27 Apr 2017

    Part of the Materials Genome InitiativeThis NIST repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use...

  6. JARVIS-DFT — Data (DFT-calculated) for pure elements, 2D, solar cell and thermoelectric materials

    26 Apr 2017

    The linked website contains over 4911 density functional theory calculation (152636 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation...

  7. JARVIS-FF — Data for evaluation of interatomic potentials/force-fields

    26 Apr 2017

    The linked website contains data for evaluation of interatomic potentials/force-fields (used in Molecular Dynamics and Monte-Carlo simulations). LAMMPS calculation were done using JARVIS-FF and in.elastic scripts on the atomic crystal structures downloaded from Materials Project using their REST...

  8. High-dimensional PES metamodel via DFT - Blog 10: Final Report - Constructing high-dimensional potential energy surface via metamodel

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 5: Battling against the curse of dimensionality using...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/HighdimensionalPESmetamodelviaDFTBlog10:Literaturereviewsonclusteringmethods

  9. High-dimensional PES metamodel via DFT - Front Page

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 5: Battling against the curse of dimensionality using...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/HighdimensionalPESmetamodelviaDFTFrontPage

  10. High-dimensional PES metamodel via DFT - Blog 1: Data acquisition (Group:WangTran) - Report 13Sep2016

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 6: Potential energy surface (PES) meta-modeling and the search...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/metamodelDataacquisitionReport13Sep2016

  11. High-dimensional PES metamodel via DFT - Blog 7: Simulating and searching for the MEP on PES (Group:WangTran)

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 6: Potential energy surface (PES) meta-modeling and the search...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/metamodelSimulatingandsearchingfortheMEPonPESGroup:WangTran

  12. High-dimensional PES metamodel via DFT - Blog 5: Battling against the curse of dimensionality using permutation in material science (Group:WangTran)

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 6: Potential energy surface (PES) meta-modeling and the search...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/metamodel:Battlingagainstthecurseofdimensionalityusingpermutationinmaterialscience

  13. High-dimensional PES metamodel via DFT - Blog 2: High-dimensional kriging with modifications (Group:WangTran) - Report 21Sep16

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 6: Potential energy surface (PES) meta-modeling and the search...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/metamodelHighdimensionalkrigingwithmodificationsReport21Sep16

  14. High-dimensional PES metamodel via DFT - Blog 6: Potential energy surface (PES) meta-modeling and the search for minimum energy path (MEP) (Group:WangTran)

    CSE8803 / ME 8883 Materials Informatics Fall 2016 Georgia Tech Anh Tran and Zhiyu Wang High-dimensional PES metamodel via DFT - Blog 3: Reduce the curse of dimensionality on meta-modeling...

    https://matin.gatech.edu/groups/materials_informatics_course_fall_2016/wiki/metamodelPotentialenergysurfacePESmetamodelingandthesearchforminimumenergypathMEP

  15. Towards Electronic Structure Calculations at the Exascale

    22 Aug 2016 | Contributor(s):: Pratapa, Phanisri Pradeep

    Advisors: Phanish Suryanarayana, Edmond Chow, John E. Pask, Glaucio H. Paulino, Arash YavariDevelopment of new materials needs better understanding of the behavior of materials at nanoscale which involves accurate simulation of atomic and electronic interactions. Electronic structure is...

  16. Materials and Methods for Atomistic Characterization of Emergent Nanoporous Adsorbents

    22 Aug 2016 | Contributor(s):: Camp, Jeffrey S.

    Advisors: David S. Sholl, Krista S. Walton, Rigoberto Hernandez, Sankar Nair, Ryan P. LivelyMetal organic frameworks (MOFs) are an emerging class of nanoporous materials that have shown promise in applications including gas storage, separations, and catalysis. The complexity and diversity of MOF...

  17. Electronic, Thermoelectric and Vibrational Properties of Silicon Nanowires and Copper Chalcogenides

    27 May 2016 | Contributor(s):: Zhuo, Keenan

    Advisors: Mei-Yin Chou, Andrew Zangwill, Uzi Landman, Zhigang Jiang, Xiao-Qian WangSilicon nanowires (SiNWs) and the copper chalcogenides, namely copper sulfide (Cu2S) and selenide Cu2Se, have diverse applications in renewable energy technology. For example, SiNWs which have direct band gaps...

  18. Andrew James Medford

    https://matin.gatech.edu/members/1020

  19. Characterization of Nano-Phase Segregation in Multicompartment Micelle and Its Applications: Computational Approaches

    07 Jan 2016 | Contributor(s):: Chun, Byeongjae

    Advisors: Seung Soon Jang, David S. Sholl, Sven H. Behrens, James C. Meredith, Christopher W. JonesComputational methodologies were employed to study a supramolecular micellar structure and its application, nanoreactor. This task was done through rigorous scale-up procedure using both atomistic...

  20. The Role of Glyoxylic Acid in the Chemistry of the Origin of Life

    07 Jan 2016 | Contributor(s):: Butch, Christopher J.

    Advisors: Charles L. Liotta, Charles A. Eckert, Thomas Orlando, Ramanarayanan Krishnamurthy, David S. Sholl, Facundo M. FernandezI present detailed mechanistic analysis on the chemistry of glyoxylate as it pertains to forming biologically relevant molecules on the Hadean Earth. Chemistry covered...