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Physical Review Letters

Extraction of Spectra in the Shell Model Monte Carlo Method Using Imaginary-Time Correlation Matrices

Y. Alhassid, M. Bonett-Matiz, C. N. Gilbreth, S. Vartak

Published Oct 28, 2024• 1 citation
Publisher

Abstract

Nuclear energy levels are usually calculated using conventional diagonalization methods in the framework of the configuration-interaction (CI) shell model but these methods are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) method is a powerful technique for calculating thermal and ground-state observables of nuclei in very large model spaces, but it is challenging to extract nuclear spectra in this approach. We present a novel method to extract within SMMC low-lying energy levels for given values of a set of good quantum numbers such as spin and parity. The method is based on imaginary-time correlation matrices (ITCMs) of one-body densities that satisfy asymptotically a generalized eigenvalue problem. We validate the method in a light nucleus that allows comparison with exact diagonalization results of the CI shell-model Hamiltonian. The method is broadly applicable to quantum many-body systems in other disciplines.

DOI
10.1103/physrevlett.133.182501

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Nuclear energy levels are usually calculated using conventional diagonalization methods in the framework of the configuration-interaction (CI) shell model but these methods are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) method is a powerful technique for calculating thermal and ground-state observables of nuclei in very large model spaces, but it is challenging to extract nuclear spectra in this approach. We present a novel method to extract within SMMC low-lying energy levels for given values of a set of good quantum numbers such as spin and parity. The method is based on imaginary-time correlation matrices (ITCMs) of one-body densities that satisfy asymptotically a generalized eigenvalue problem. We validate the method in a light nucleus that allows comparison with exact diagonalization results of the CI shell-model Hamiltonian. The method is broadly applicable to quantum many-body systems in other disciplines.
Conventional diagonalization methods to calculate nuclear energy levels in the framework of the configuration-interaction (CI) shell model approach are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) is a powerful technique for calculating thermal and ground-state observables of nuclei in very large model spaces, but it is challenging to extract nuclear spectra in this approach. We present a novel method to extract low-lying energy levels for given values of a set of good quantum numbers such as spin and parity. The method is based on imaginary-time one-body density correlation matrices that satisfy asymptotically a generalized eigenvalue problem. We validate the method in a light nucleus that allows comparison with exact diagonalization results of the CI shell model Hamiltonian. The method is applicable to other finite-size quantum many-body systems that can be described within a CI shell model approach.
The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i) a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii) a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes 59−64Ni and of a heavy deformed rare-earth nucleus 162Dy and found them to be in close agreement with various experimental data sets.
The shell model Monte Carlo (SMMC) method is a powerful method for calculating exactly (up to statistical errors) thermal observables and statistical properties of atomic nuclei. However, its application has been limited by a sign problem at low temperatures that arises from the projection onto odd particle number even for good-sign interactions. Here, we develop a technique - the partition function extrapolation method (PFEM) - to extract the ground-state energy of an odd-mass nucleus from the excitation partition function calculated at temperatures at which this sign problem is moderate. We validate the PFEM in heavy even-mass nuclei and systematically calculate ground-state energies for isotopic chains of heavy odd-mass nuclei. The PFEM can be extended to other finite-size quantum many-body systems.
The auxiliary-field Monte Carlo (AFMC) method, also known as the shell model Monte Carlo (SMMC), enables us to calculate microscopically statistical and collective properties of nuclei in the presence of strong correlations. These calculations can be carried out in shell model spaces that are many orders of magnitude larger than spaces that can be treated with conventional diagonalization methods. A recent major development has been the extension of the AFMC approach to heavy nuclei. Such applications to heavy nuclei have been a major challenge. On the conceptual level, a crucial question is whether a truncated spherical shell model Hamiltonian can describe the proper collectivity observed in heavy nuclei and, in particular, the rotational character of strongly deformed nuclei. On the technical level, the low excitation energies make it necessary to perform calculations down to much lower temperatures. At such low temperatures the propagator becomes ill-conditioned and requires the introduction of stabilization methods.
The formulation and recent applications of the Quantum Monte Carlo diagonalization (QMCD) method are reported. The QMCD has been proposed for solving the quantum many-body inteacting systems, providing us with energy eigenvalues, transition matrix elements and wave functions. Its application to the nuclear shell model is referred to as the Monte Carlo Shell Model. By the Monte Carlo Shell Model calculations, the level structure of low-lying states can be studied with realistic interactions, providing a useful tool for nuclear spectroscopy. The Monte Carlo Shell Model has been applied to the study of a variety of nuclei, and can be characterized as the importance truncation scheme to the full diagonalization which is infeasible in many cases due to extremely large dimensions.
The shell model provides a powerful framework for nuclear structure calculations. The nucleons beyond an inert magic core are confined in a valence shell and interact through an effective two-body potential generally determined from the G-matrix method. However, the applicability of the shell model remains limited by the exponential growth of the many-body space with the number of valence nucleons and with the size of the one-body space. The quantum Monte Carlo (QMC) methods may thus be considered as a potentially attractive alternative to the direct diagonalization of the Hamiltonian matrix. The many-body problem is indeed reduced to a set of stochastic one-body problems describing independent particles in a fluctuating external field. Up to date, the QMC approaches of the shell model lead to the ground-state and the thermodynamic properties, but a detailed spectroscopy of nuclei is not reachable. Furthermore, they suffer from a common pathology of fermionic QMC methods, namely the sign/phase problem, which strongly contaminates the convergence of the calculation. In this context, we will present a new QMC method, providing the "yrast spectroscopy" of nuclei, and in which the sign/phase problem is managed through the constrained path approximation that is widely used in the ab initio nuclear calculations and in condensed matter physics.