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Noncovalent Interactions by Quantum Monte Carlo.

Matúš Dubecký1, Lubos Mitas2, Petr Jurečka1

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Quantum Monte Carlo (QMC) offers powerful stochastic methods for complex quantum problems. This review details QMC

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Area of Science:

  • Computational Chemistry
  • Quantum Physics
  • Materials Science

Background:

  • Quantum Monte Carlo (QMC) methods are stochastic techniques for solving quantum many-body problems.
  • These methods are crucial for accurately determining the stationary Schrödinger equation in electronic structure calculations.

Purpose of the Study:

  • To review the fundamental concepts and recent advancements in electronic structure QMC.
  • To explore QMC adaptations for systems featuring noncovalent interactions.
  • To provide a comprehensive overview of QMC applications over the past three decades.

Main Methods:

  • Introduction to basic notions of QMC based on random walks in real space.
  • Detailed discussion of fixed-node error cancellation techniques.
  • Explanation of trial wave function construction and efficiency considerations for high-accuracy energy differences.

Main Results:

  • QMC has been successfully applied to systems with noncovalent interactions for over 30 years.
  • Specific techniques enable benchmark-quality QMC energy differences.
  • The review details advances and adaptations of QMC for various systems.

Conclusions:

  • QMC is a robust tool for electronic structure calculations, particularly for noncovalent interactions.
  • Current QMC status regarding efficiency, applicability, and usability is assessed.
  • Future developments, limitations, and challenges in QMC are discussed.