Numerical Methods and Scalable Algorithms for Large-Scale Real-Space Time Dependent Density Functional Theory Calculations (Numerical Analysis)

Abstract

Major Goals: The overarching objective of the proposed work is to develop the formulation and implementation of large-scale time dependent DFT (TDDFT) calculations. The aim is to develop methods for both pseudopotential as well as all-electron calculations. The specific goals include: 1. Development of a real-space formulation of TDDFT that is applicable to both psuedopotential as well as all-electron calculations. 2. Finite element discretization of the formulation with basis adaptation informed by numerical analysis. 3. An adaptive coarse-graining of the temporal evolution of the wave functions informed by numerical analysis. 4. Development of subspace projection techniques that will significantly improve the efficiency and computational complexity of TDDFT calculations. 5. Develop a scalable implementation of the algorithms on massive parallel computing platforms.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2019
Accession Number
AD1081564

Entities

People

  • Vikram Gavini

Organizations

  • University of Michigan

Tags

DTIC Thesaurus Topics

  • Algorithms
  • Computational Complexity
  • Computational Fluid Dynamics
  • Computational Science
  • Density Functional Theory
  • Dipole Moments
  • Efficiency
  • Electron Density
  • Electrons
  • Michigan
  • Military Research
  • Numerical Analysis
  • Parallel Computing
  • Personal Information Managers
  • Platforms
  • Students
  • Wave Functions

Fields of Study

  • Engineering

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  • Microelectronics
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