Vitali Ettore, Rosenberg Peter, Zhang Shiwei
Department of Physics, California State University Fresno, Fresno, California 93720, USA.
Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA.
J Chem Phys. 2024 Oct 7;161(13). doi: 10.1063/5.0228450.
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.
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。