There has been an increasing trend in the mechanics community of adopting ab-initio approaches such as Density Functional Theory (DFT) to reliably predict a wide range of material properties as well as mechanical behavior in different structural systems. This mini-symposium aims to bring together researchers who have been working on various aspects of ab-initio methods with mechanics based applications in mind. In particular, we welcome contributions in the following areas: 1. Development of ab-initio methods for the study of large systems. 2. First principles statics and dynamics simulations (Born-Oppenheimer, Car-Parrinello Molecular dynamics) 3. Study of mechanical and material phenomena (such as plasticity, fracture) using ab-initio methods. 4. Development of multiscale methods based on first-principles calculations.
Schedule

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A Tensor-product approach for large scale electronic structure calculations using Kohn–Sham density functional theory

Phani Motamarri, University of Michigan, United States
Vikram Gavini, Max-Planck-Institute for Mathematics in the Sciences, Germany
Thomas Blesgen, Max-Planck-Institute for Mathematics in the Sciences, Germany

An ab-initio analysis of the influence of knock-on-atom induced damage on the peak tensile strength of 3C-SiC grain boundaries

Yousung Han, Purdue University, West Lafayette, United States
Vikas Tomar, Purdue University, West Lafayette, United States

Coarse-Graining KS-DFT

Mauricio Ponga, California Institute of Technology, United States
Michael Ortiz, California Institute of Technology, United States
Kaushik Bhattacharya, California Institute of Technology, United States

Finite elements for accurate, large-scale quantum mechanical materials calculations: from classical to enriched to discontinuous

John Pask, LLNL

Mechanical strain can switch the sign of quantum capacitance from positive to negative

Xiaobao Li, University of Houston, United States
Pradeep Sharma, University of Houston, United States

Overcoming the cubic-scaling bottleneck: linear-scaling density functional theory

Phanish Suryanarayana, Georgia Institute of Technology

Spectral scheme for abinitio simulations of clusters

Amartya Banerjee, University of Minnesota
Ryan Elliott, University of Minnesota
Richard James, University of Minnesota
United States Minneapolis

Surface terminated germanene as emerging nanomaterials

Dibakar Datta, Brown University, United States
Junwen Li, The University of Pennsylvania, United States
Vivek Shenoy, The University of Pennsylvania, United States

The relationship between core structure of dislocation and material defect energies in fcc metals

Abigail Hunter, Los Alamos National Laboratory, United States
Irene Beyerlein, Los Alamos National Laboratory, United States
Ruifeng Zhang, Iowa State University, United States