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Physical Review Letters

Diagonalization of Hamiltonians for Many-Body Systems by Auxiliary Field Quantum Monte Carlo Technique

Michio Honma, T. Mizusaki, Takaharu Otsuka

Published Aug 14, 1995• 159 citations
Publisher

Abstract

We propose a Monte Carlo method for solving the quantum many-body interacting systems. Mean fields dominating the structure of low-lying states are selected by a Monte Carlo method, which generates optimum many-body basis states for diagonalizing the Hamiltonian consisting of one- and two-body terms. Not only the ground state but also low-lying excited states are obtained with their wave functions. Results are examined by comparison to exact values.

DOI
10.1103/physrevlett.75.1284

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We propose a Monte Carlo method for solving the quantum many-body interacting systems. Mean fields dominating the structure of low-lying states are selected by a Monte Carlo method, which generates optimum many-body basis states for diagonalizing the Hamiltonian consisting of one- and two-body terms. Not only the ground state but also low-lying excited states are obtained with their wave functions. Results are examined by comparison to exact values.
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to develop quantum Monte Carlo (QMC) approaches for excited states and for more systematic and accurate treatment of ground states of strongly correlated sytems and heavier elements. We use the auxiliary-field quantum Monte Carlo (AFQMC) framework, which is a many-body total energy method that looks like many coupled mean-field calculations. I will discuss this method’s relations and dierences with traditional density-functional and quantum chemistry methods, and with other forms of QMC. The AFQMC method uses importance-sampled random walks in the space of nonorthogonal Slater determinants to project out the many-body ground state, or excited state. The random walks are constrained by a trial wave function (TWF) to remove the so-called sign problem, giving approximate (but non-perturbative) results. With singledeterminant TWFs from Hartree-Fock or density-functional theory (DFT), this approach can be thought of as a post-DFT method with no parameter. In this form, the accuracy is typically comparable to the quantum chemistry coupled-cluster CCSD(T) method near equilibrium geometries, and better than CCSD(T) when bonds are stretched. The computational cost of AFQMC scales as N 3 with characteristic size of the system. Its accuracy can be further improved at the cost of increased computing (releasing the constraint) or better TWF. With AFQMC, we can systematically target selected orbitals to correlate. This allows many-body calculations in solids with a frozen core, with down-folded Hamiltonians, or possibly embeded in a DFT calculations to extend scales. Results from a few on-going applications will be presented, including band structures in simple solids, magnetic phases in MnO, and Cobalt adsoption on graphene.
We propose a quantum Monte Carlo diagonalization method (QMCD) for solving the quantum many-body interacting systems. Not only the ground state but also low-lying excited states are obtained with their wavefunctions. Consequently the level structure of low-lying states can be studied with realistic interactions. The developments in the formulation of the QMCD are described with an illustrative and intuitive example. The QMCD is finally characterized as a `importance truncation' scheme to the shell model. After testing this method for Cr, we present first results for energy levels and E2 properties of Ge, indicating its large and -soft deformation. The doubly closed shell probability of Ni is shown to be only 49% in a full pf shell calculation, in contrast to the corresponding probability of Ca which reaches 86%. The prolate deformed excited band is obtained as a result of the QMCD calculation for non-yrast states, in a good agreement to recent experimental data. This band seems to have an SU (3) (-like) structure which was originally suggested by Elliott for sd-shell nuclei.
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.
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel AFQMC method that uses the isometric tensor hypercontraction (ITHC) technique to diagonalize the two-body Coulomb interaction of molecular electronic Hamiltonians by introducing additional fictitious fermionic modes. Our method shows reduced theoretical complexity and better practical performance for both propagation and local energy evaluation compared to the standard AFQMC method. We demonstrate the efficacy of this approach by computing the ground-state energies of a linear $\ce{H10}$-chain and the benzene molecule. Our results show that the extended-basis AFQMC recovers many-body correlations with a precision comparable to that of high-level wavefunction methods such as Coupled Clusters (CC) or Density Matrix Renormalization Group (DMRG), while offering significantly improved scaling.