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Register a new userReducing the numerical effort of finite-temperature density matrix renormalization group transport calculations
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Finite-temperature transport properties of one-dimensional systems can be studied using the time dependent density matrix renormalization group via the introduction of auxiliary degrees of freedom which purify the thermal statistical operator. We demonstrate how the numerical effort of such calculations is reduced when the physical time evolution is augmented by an additional time evolution within the auxiliary Hilbert space. Specifically, we explore a variety of integrable and non-integrable, gapless and gapped models at temperatures ranging from T=infty down to T/bandwidth=0.05 and study both (i) linear response where (heat and charge) transport coefficients are determined by the current-current correlation function and (ii) non-equilibrium driven by arbitrary large temperature gradients. The modified DMRG algorithm removes an artificial build-up of entanglement between the auxiliary and physical degrees of freedom. Thus, longer time scales can be reached.
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We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or Gutzwiller correlator and a matrix product state. The latter is optimized by applying the imaginary-time variant of time-dependent (TD) DMRG to the non-Hermitian transcorrelated Hamiltonian. We demonstrate the efficiency of tcDMRG at the example of the two-dimensional Fermi-Hubbard Hamiltonian, a notoriously difficult target for the DMRG algorithm, for different sizes, occupation numbers, and interaction strengths. We demonstrate fast energy convergence of tcDMRG, which indicates that tcDMRG could increase the efficiency of standard DMRG beyond quasi-monodimensional systems and provides a generally powerful approach toward the dynamic correlation problem of DMRG.
We investigate the thermodynamics and finite-temperature spectral functions of the Holstein polaron using a density-matrix renormalization group method. Our method combines purification and local basis optimization (LBO) as an efficient treatment of phonon modes. LBO is a scheme which relies on finding the optimal local basis by diagonalizing the local reduced density matrix. By transforming the state into this basis, one can truncate the local Hilbert space with a negligible loss of accuracy for a wide range of parameters. In this work, we focus on the crossover regime between large and small polarons of the Holstein model. Here, no analytical solution exists and we show that the thermal expectation values at low temperatures are independent of the phonon Hilbert space truncation provided the basis is chosen large enough. We then demonstrate that we can extract the electron spectral function and establish consistency with results from a finite-temperature Lanczos method. We additionally calculate the electron emission spectrum and the phonon spectral function and show that all the computations are significantly simplified by the local basis optimization. We observe that the electron emission spectrum shifts spectral weight to both lower frequencies and larger momenta as the temperature is increased. The phonon spectral function experiences a large broadening and the polaron peak at large momenta gets significantly flattened and merges almost completely into the free-phonon peak.
In some cases the state of a quantum system with a large number of subsystems can be approximated efficiently by the density matrix renormalization group, which makes use of redundancies in the description of the state. Here we show that the achievable efficiency can be much better when performing density matrix renormalization group calculations in the Heisenberg picture, as only the observable of interest but not the entire state is considered. In some non-trivial cases, this approach can even be exact for finite bond dimensions.
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations that target the lowest hundreds of states ${E(N)}$ at system size $N$ instead of the ground state. Progressively larger $N$ reaches $T < 0.05t$ in correlated models with electron transfer $t$ between first neighbors and bandwidth $4t$. The size dependence of the many-fermion basis is explicitly included for arbitrary interactions by scaling the partition function. The remaining size dependence is then entirely due to the energy spectrum ${E(N)}$ of the model. The ED/DMRG method is applied to Hubbard and extended Hubbard models, both gapped and gapless, with $N_e = N$ or $N/2$ electrons and is validated against exact results for the magnetic susceptibility $chi(T)$ and entropy $S(T)$ per site. Some limitations of the method are noted. Special attention is given to the bond-order-wave phase of the extended Hubbard model with competing interactions and low $T$ thermodynamics sensitive to small gaps.
A distributed-memory parallelization strategy for the density matrix renormalization group is proposed for cases where correlation functions are required. This new strategy has substantial improvements with respect to previous works. A scalability analysis shows an overall serial fraction of 9.4% and an efficiency of around 60% considering up to eight nodes. Sources of possible parallel slowdown are pointed out and solutions to circumvent these issues are brought forward in order to achieve a better performance.
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