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Register a new userFCI-QMC approach to the Fermi polaron
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Added by
Michael Kolodrubetz
Publication date
2012
fields
Physics
and research's language is
English
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Finding the ground state of a fermionic Hamiltonian using quantum Monte Carlo is a very difficult problem, due to the Fermi sign problem. While still scaling exponentially, full configuration-interaction Monte Carlo (FCI-QMC) mitigates some of the exponential variance by allowing annihilation of noise -- whenever two walkers arrive at the same configuration with opposite signs, they are removed from the simulation. While FCI-QMC has been quite successful for quantum chemistry problems, its application to problems in condensed systems has been limited. In this paper, we apply FCI-QMC to the Fermi polaron problem, which provides an ideal test-bed for improving the algorithm. In its simplest form, FCI-QMC is unstable for even a fairly small system sizes. However, with a series of algorithmic improvements, we are able to significantly increase its effectiveness. We modify fixed node QMC to work in these systems, introduce a well chosen importance sampled trial wave function, a partial node approximation, and a variant of released node. Finally, we develop a way to perform FCI-QMC directly in the thermodynamic limit.
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We study the properties of a spin-down neutron impurity immersed in a low-density free Fermi gas of spin-up neutrons. In particular, we analyze its energy ($E_downarrow$), effective mass ($m^*_downarrow$) and quasiparticle residue ($Z_downarrow$). Results are compared with those of state-of-the-art quantum Monte Carlo calculations of the attractive Fermi polaron realized in ultracold atomic gases experiments, and with those of previous studies of the neutron polaron. Calculations are performed within the Brueckner--Hartree--Fock approach using the chiral two-body nucleon-nucleon interaction of Entem and Machleidt at N$^3$LO with a 500 MeV cut-off and the Argonne V18 phenomenological potential. Only contributions from the $^1S_0$ partial wave, which is the dominant one in the low-density region considered, are included. Contributions from three-nucleon forces are expected to be irrelevant at these densities and, therefore, are neglected in the calculation. Our results show that for Fermi momenta between $sim 0.25$ and $sim 0.45$ fm$^{-1}$ the energy, effective mass and quasiparticle residue of the impurity vary only slightly, respectively, in the ranges $-0.604,E_F < E_downarrow < -0.635,E_F $, $1.300,m < m^*_downarrow < 1.085, m$ and $0.741 <Z_downarrow< 0.836$ in the case of the chiral interaction, and $-0.621,E_F < E_downarrow < -0.643,E_F $, $1.310,m < m^*_downarrow < 1.089, m$ and $0.739 <Z_downarrow< 0.832$ when using the Argonne V18 potential. These results are compatible with those derived from ultracold atoms and show that a spin-down neutron impurity in a free Fermi gas of spin-up neutrons with a Fermi momentum in the range $0.25lesssim k_F lesssim 0.45$ fm$^{-1}$ exhibits properties very similar to those of an attractive Fermi polaron in the unitary limit.
The nonequilibrium variational-cluster approach is applied to study the real-time dynamics of the double occupancy in the one-dimensional Fermi-Hubbard model after different fast changes of hopping parameters. A simple reference system, consisting of isolated Hubbard dimers, is used to discuss different aspects of the numerical implementation of the approach in the general framework of nonequilibrium self-energy functional theory. Opposed to a direct solution of the Euler equation, its time derivative is found to serve as numerically tractable and stable conditional equation to fix the time-dependent variational parameters.
We study a mixture of ultracold spin-half fermionic and spin-one bosonic atoms in a shallow optical lattice where the bosons are coupled to the fermions via both density-density and spin-spin interactions. We consider the parameter regime where the bosons are in a superfluid ground state, integrate them out, and obtain an effective action for the fermions. We carry out a renormalization group analysis of this effective fermionic action at low temperatures, show that the presence of the spinor bosons may lead to a separation of Fermi surfaces of the spin-up and spin-down fermions, and investigate the parameter range where this phenomenon occurs. We also calculate the susceptibilities corresponding to the possible superfluid instabilities of the fermions and obtain their possible broken-symmetry ground states at low temperatures and weak interactions.
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the last decade. The full configuration interaction quantum Monte Carlo (FCIQMC) method allows one to systematically approach the exact solution of such problems, for cases where very high accuracy is desired. The introduction of FCIQMC has subsequently led to the development of coupled cluster Monte Carlo (CCMC) and density matrix quantum Monte Carlo (DMQMC), allowing stochastic sampling of the coupled cluster wave function and the exact thermal density matrix, respectively. In this article we describe the HANDE-QMC code, an open-source implementation of FCIQMC, CCMC and DMQMC, including initiator and semi-stochastic adaptations. We describe our code and demonstrate its use on three example systems; a molecule (nitric oxide), a model solid (the uniform electron gas), and a real solid (diamond). An illustrative tutorial is also included.
Under optical cooling of nuclei, a strongly correlated nuclear-spin polaron state can form in semiconductor nanostructures with localized charge carriers due to the strong hyperfine interaction of the localized electron spin with the surrounding nuclear spins. Here we develop a kinetic-equation formalism describing the nuclear-spin polaron formation. We present a derivation of the kinetic equations for an electron-nuclear spin system coupled to reservoirs of different electron and nuclear spin temperatures which generate the exact thermodynamic steady state for equal temperatures independent of the system size. We illustrate our approach using the analytical solution of the central spin model in the limit of an Ising form of the hyperfine coupling. For homogeneous hyperfine coupling constants, i.e., the box model, the model is reduced to an analytically solvable form. Based on the analysis of the nuclear-spin distribution function and the electron-nuclear spin correlators, we derive a relation between the electron and nuclear spin temperatures, where the correlated nuclear-spin polaron state is formed. In the limit of large nuclear baths, this temperature line coincides with the critical temperature of the mean-field theory for polaron formation. The criteria of the polaron formation in a finite-size system are discussed. We demonstrate that the systems behavior at the transition temperature does not depend on details of the hyperfine-coupling distribution function but only on the effective number of coupled bath spins. In addition, the kinetic equations enable the analysis of the temporal formation of the nuclear-polaron state, where we find the build-up process predominated by the nuclear spin-flip dynamics.
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