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Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids.

Amir Taheridehkordi1, Martin Schlipf2, Zoran Sukurma3

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We developed a new quantum Monte Carlo method for solids, reducing computational cost and improving accuracy. This method efficiently calculates material properties, offering a competitive alternative to existing quantum chemistry approaches.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Accurate prediction of solid-state properties is crucial for materials discovery.
  • Quantum Monte Carlo (QMC) methods offer a promising route to tackle electron correlation problems.
  • Existing QMC implementations face challenges in computational cost and scalability for solid materials.

Purpose of the Study:

  • To implement and validate a phaseless auxiliary field quantum Monte Carlo (AFQMC) method for solid-state systems.
  • To assess the accuracy and computational feasibility of this new implementation.
  • To compare its performance against established quantum chemistry methods.

Main Methods:

  • Plane-wave based projector augmented wave (PAW) method for electronic structure.
  • Singular value decomposition (SVD) for compressing the two-body Hamiltonian.
  • Down-sampling technique and natural orbitals for accelerated convergence.
  • Phaseless auxiliary field quantum Monte Carlo (AFQMC).

Main Results:

  • Numerical verification of the implementation through consistent correlation energies from primitive and supercell calculations.
  • Accurate calculation of the equation of state for diamond.
  • Determination of correlation energies for various prototypical solid materials.
  • Demonstrated competitiveness in accuracy and computational cost compared to coupled-cluster methods for dense k-point meshes.

Conclusions:

  • The developed phaseless AFQMC method is accurate and feasible for solid-state applications.
  • The implementation offers significant reductions in computational cost.
  • This work provides a powerful and efficient tool for electronic structure calculations in materials science.