Green-Function-Based Monte Carlo Method for Classical Fields Coupled to Fermions
TL;DR: This work presents an efficient, truncation-free O(N) method on the basis of Chebyshev expanded local Green functions, which allows us to simulate systems of unprecedented size N.
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Abstract: Microscopic models of classical degrees of freedom coupled to noninteracting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetore-sistance manganites and diluted magnetic semiconductors, or auxiliary field methods for correlated electron systems. Monte Carlo simulations are vital for an understanding of such systems, but notorious for requiring the solution of the fermion problem with each change in the classical field configuration. We present an efficient, truncation-free O(N) method on the basis of Chebyshev expanded local Green functions, which allows us to simulate systems of unprecedented size N.
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KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
Simão M. João,Miša Anđelković,Lucian Covaci,Tatiana G. Rappoport,Tatiana G. Rappoport,João M. V. P. Lopes,Aires Ferreira +6 more
TL;DR: KITE as discussed by the authors is a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and conde...
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KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures.
Simão M. João,Miša Anđelković,Lucian Covaci,Tatiana G. Rappoport,Tatiana G. Rappoport,João M. V. P. Lopes,Aires Ferreira +6 more
TL;DR: KITE as discussed by the authors is a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals.
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