Related papers: Constrained-Path Auxiliary-Field Quantum Monte Car…
We demonstrate that fermion-boson models with nonlocal interactions can be simulated at finite band filling with the continuous-time quantum Monte Carlo method. We apply this method to explore the influence of the electron-phonon…
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of…
We present the first approximation free diagrammatic Monte Carlo study of a lattice polaron interacting with an acoustic phonon branch through the deformation potential. Weak and strong coupling regimes are separated by a self-trapping…
When performing a Monte Carlo calculation, the running time should in principle be much longer than the autocorrelation time in order to get reliable results. Among different lattice fermion models, the Holstein model is notorious for its…
We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing…
We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…
The renormalization group technique is applied to one-dimensional electron-phonon Hubbard models at half-filling and zero temperature. For the Holstein-Hubbard model, the results of one-loop calculations are congruent with the phase diagram…
Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for general multi-band time-dependent correlations since it does not…
We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation…
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
An extended Hubbard model on a two-leg ladder is numerically studied by means of the quantum Monte Carlo techniques. The model we study has the nearest-neighbor interactions which are repulsive along chains and attractive for rungs. The…
The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical…
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion…
We propose a novel algorithm for calculating the ground-state energy of quantum many-body systems by combining auxiliary-field quantum Monte Carlo (AFQMC) with tensor-train sketching. In AFQMC, a good trial wavefunction to guide the random…
Non-local, inhomogeneous and retarded response observed in experiments is reproduced by introducing the Inhomogeneous Momentum Average (IMA) method to study single polaron problems with disorder in the on-site potential and/or spatial…
We examine the interplay between electron correlations and phonons in an Anderson-Holstein impurity model with an Einstein phonon. When the phonons are slow compared to charge fluctuations (frequency $\omega_0 \ll U/2$, the onsite Coulomb…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
We introduce an efficient and numerically stable technique to make use of a BCS trial wave function in the computation of correlation functions of strongly correlated quantum fermion systems. The technique is applicable to any projection…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…