2021 MRS Spring Meeting

Symposium Sessions


  • Broader Impact (BI)
  • Characterization and Modeling (CT)
  • Electronics and Optics (EL)
  • Energy and Sustainability (EN)
  • Nanoscale and Quantum Materials (NM)
  • Soft Materials and Biomaterials (SM)
  • Structural Materials (ST)

Symposium CT06—From Quantum Mechanics to Materials Engineering—Recent Progress on the Development and Novel Applications of Ab Initio Methods in Materials Science

Over the last few decades, first-principles (i.e. parameter free, quantum mechanical) simulations have emerged as an indispensable tool in materials science and engineering. These techniques have helped further our understanding of the behavior of existing materials at a fundamental level, and have also aided in the discovery and characterization of novel materials. Therefore, development of new computational techniques related to first-principles simulations, as well as the application of such novel computational strategies to investigate emergent materials, form one of the most active areas of research and development in the computational materials science community.

This symposium broadly aims to bring together researchers who are working to push the envelope of materials simulations using first-principles methods. This includes researchers from the fields of computational materials science and engineering, condensed matter physics, quantum chemistry, applied mathematics and high-performance scientific computing. The symposium will focus on recent developments in techniques related to: large-scale ground state and excited state calculations (including recent developments in linear scaling methods, many-body perturbation theory etc.), developments associated with techniques related to the study of strongly correlated systems (including e.g. quantum embedding methods), as well as the applications of these techniques to study novel materials and/or materials systems inaccessible via conventional first-principles techniques (including e.g. novel quantum materials, materials related to energy storage and conversion, refractory materials such as high entropy alloys, etc.).

Topics will include:

  • First principles simulations
  • Ab initio methods
  • Quantum calculations
  • Density functional theory
  • Many body perturbation theory
  • Ground state calculations
  • Excited state calculations
  • Strongly correlated systems
  • Linear scaling methods
  • Quantum materials
  • Energy materials
  • Novel methods and algorithms

Invited Speakers:

  • Garnet Chan (California Institute of Technology, USA)
  • Robert A. DiStasio Jr. (Cornell University, USA)
  • Claudia Draxl (Humboldt-Universität zu Berlin, Germany)
  • Giulia Galli (The University of Chicago, USA)
  • Vikram Gavini (University of Michigan, USA)
  • Chen Huang (Florida State University, USA)
  • Paul Kent (Oak Ridge National Laboratory, USA)
  • Gabriel Kotliar (Rutgers, The State University of New Jersey, USA)
  • Leeor Kronik (Weizmann Institute of Science, Israel)
  • Anna Krylov (University of Southern California, USA)
  • Chris A. Marianetti (Columbia University, USA)
  • Nicola Marzari (École Polytechnique Fédérale de Lausanne, Switzerland)
  • Yuan Ping (University of California, Santa Cruz, USA)
  • Diana Y. Qiu (Yale University, USA)
  • Su Ying Quek (National University of Singapore, Singapore)
  • Lucia Reining (Institut Polytechnique de Paris, France)
  • Kristian Sommer Thygesen (Technical University of Denmark, Denmark)
  • Vojtech Vlcek (University of California, Santa Barbara, USA)

Symposium Organizers

Amartya Banerjee
University of California, Los Angeles
Materials Science & Engineering

Felipe H. Jornada
Stanford University
Materials Science & Engineering

Lin Lin
University of California, Berkeley
Department of Mathematics

Sivan Refaely-Abramson
Weizmann Institute of Science
Department of Materials and Interfaces

Publishing Alliance

MRS publishes with Springer Nature


Symposium Support