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哈特里-福克-博戈留波夫波函数流形中的蒙特卡罗方法。

Monte Carlo methods in the manifold of Hartree-Fock-Bogoliubov wave functions.

作者信息

Vitali Ettore, Rosenberg Peter, Zhang Shiwei

机构信息

Department of Physics, California State University Fresno, Fresno, California 93720, USA.

Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA.

出版信息

J Chem Phys. 2024 Oct 7;161(13). doi: 10.1063/5.0228450.

Abstract

We explore the possibility of implementing random walks in the manifold of Hartree-Fock-Bogoliubov wave functions. The goal is to extend state-of-the-art quantum Monte Carlo approaches, in particular the constrained-path auxiliary-field quantum Monte Carlo technique, to systems where finite pairing order parameters or complex pairing mechanisms, e.g., Fulde-Ferrell-Larkin-Ovchinnikov pairing or triplet pairing, may be expected. Leveraging the flexibility to define a vacuum state tailored to the physical problem, we discuss a method to use imaginary-time evolution of Hartree-Fock-Bogoliubov states to compute ground state correlations, extending beyond situations spanned by current formalisms. Illustrative examples are provided.

摘要

我们探讨了在Hartree-Fock-Bogoliubov波函数流形中实现随机游走的可能性。目标是将最先进的量子蒙特卡罗方法,特别是约束路径辅助场量子蒙特卡罗技术,扩展到可能预期存在有限配对序参量或复杂配对机制(例如Fulde-Ferrell-Larkin-Ovchinnikov配对或三重态配对)的系统。利用定义适合物理问题的真空态的灵活性,我们讨论了一种使用Hartree-Fock-Bogoliubov态的虚时演化来计算基态关联的方法,该方法超出了当前形式体系所涵盖的情况。文中给出了示例说明。

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