Electronic structure theory: Present and future challenges

Research output: Contribution to journalArticle

Abstract

The aim of electronic structure theory is to solve the electronic Schrödinger equation, which is a coupled high-dimensional partial differential equation with numerous singularities in the operator and complex boundary conditions arising from the fermion symmetry. This article briefly summarizes how electronic structure theorists have overcome the immense difficulties of solving this with quantitative accuracy. This has been achieved by elucidating the structure of wave functions and exploiting this knowledge to drastically expedite the numerical solutions, enabling predictive simulations for a broad range of chemical properties and transformations. It also lists some of the outstanding challenges that are to be or being addressed.

Original languageEnglish (US)
Article number1071
JournalTheoretical Chemistry Accounts
Volume131
Issue number1
DOIs
StatePublished - Jan 1 2012

Keywords

  • Complex systems
  • Condensed matter
  • Density-functional theory
  • Electronic structure theory
  • Explicitly correlated methods
  • Strong correlation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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