Linear scaling electronic structure calculations and accurate sampling with noisy forces

Abstract

Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R. Krajewski and M. Parrinello, Phys.Rev. B71, 233105 (2005)] we introduce a novel statistical method for evaluating the inter-atomic forces which scales linearly with system size and is applicable also to metals. The method is based on exact decomposition of the fermionic determinant and on a mapping onto a field theoretical expression. We solve exactly the problem of sampling the Boltzmann distribution with noisy forces. This novel approach can be used in such diverse fields as quantum chromodynamics, quantum Monte Carlo or colloidal physics.

5 pages, 2 figures

References in corpus (4)

• A Self-Consistent First-Principles Technique Having Linear Scaling
• The Penalty Method for Random Walks with Uncertain Energies
• Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen
• Stochastic linear scaling for metals and non metals

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