Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

Miles, Cole; Cohen-Stead, Benjamin; Bradley, Owen; Johnston, Steven; Scalettar, Richard; Barros, Kipton

doi:10.1103/physreve.105.045311

Cited by 10 publications

(4 citation statements)

References 32 publications

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“…these materials [9,10,30]. We adjust the chemical potential to obtain an average filling of n = 1 hole/Bi using a recently developed µ-tuning algorithm [38]. Fig.…”

Section: Model and Methodsmentioning

confidence: 99%

A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in the bismuthate family of superconductors

Cohen-Stead¹,

Barros²,

Scalettar³

et al. 2022

Preprint

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The role of electron-phonon (e-ph) interactions and their relationship to charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using state-of-the-art nonperturbative hybrid quantum Monte Carlo calculations for the parent compound BaBiO3. Our model includes the Bi 6s and O 2pσ orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via the modulation of the Bi-O hopping integral. Using recently proposed algorithms that are fast and scalable, we perform simulations on large three-dimensional clusters of up to 4000 orbitals, with input model parameters taken directly from ab initio electronic structure calculations and a physically motivated phonon energy Ω0 = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to account for the CDW transition in this system, despite the relatively small dimensionless coupling to this branch predicted by density functional theory. We also find that the transition deviates from the weak-coupling Peierls picture, despite the noninteracting Fermi surface being well-nested at the CDW ordering vector. Our results highlight the richness of e-ph interactions that are off-diagonal in orbital space and suggest that such interactions play a crucial role in establishing the bismuthate phase diagram.

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“…these materials [9,10,30]. We adjust the chemical potential to obtain an average filling of n = 1 hole/Bi using a recently developed µ-tuning algorithm [38]. Fig.…”

Section: Model and Methodsmentioning

confidence: 99%

A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in the bismuthate family of superconductors

Cohen-Stead¹,

Barros²,

Scalettar³

et al. 2022

Preprint

Self Cite

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“…This automation is achieved using the algorithm described in Ref. [137] and has been implemented as a stand-alone package MuTuner.jl [138] that SmoQyDQMC.jl uses to incorporate this functionality.…”

Section: Chemical Potential Tuningmentioning

confidence: 99%

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

Cohen-Stead,

Costa,

Neuhaus

et al. 2024

SciPost Phys. Codebases

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We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon (ee-ph) interactions, including non-linear ee-ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

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“…The on-site energies are set to ϵ s = 6.23 and ϵ p = 4.14 eV unless otherwise stated, consistent with the negative charge-transfer nature of these materials 9,10,30 . We adjust the chemical potential to obtain an average filling of 〈n〉 = 1 hole/Bi using a recently developed μ-tuning algorithm 38 . Figure 1b displays the corresponding hole band structure for this model with α sp = 0.…”

Section: The Modelmentioning

confidence: 99%

A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

et al. 2023

Self Cite

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The relationship between electron–phonon (e-ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculations for the parent compound BaBiO3. Our model includes the Bi 6s and O 2pσ orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via modulations of the Bi-O hopping integral. We simulate three-dimensional clusters of up to 4000 orbitals, with input model parameters taken from ab initio electronic structure calculations and a phonon energy ℏΩ0 = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small dimensionless coupling. We also find that the transition deviates from the weak-coupling Peierls’ picture. This work demonstrates that off-diagonal e-ph interactions in orbital space are vital in establishing the bismuthate phase diagram.

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Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

Cited by 10 publications

References 32 publications

A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in the bismuthate family of superconductors

A hybrid Monte Carlo study of bond-stretching electron-phonon interactions and charge order in the bismuthate family of superconductors

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

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