Related papers: Ab Initio Finite Temperature Auxiliary Field Quant…
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the fermion phase problem requires the random walks in…
We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time…
We present a study of the hard-core Bose-Hubbard model at zero temperature on an infinite square lattice using the infinite Projected Entangled Pair State algorithm [Jordan et al., Phys. Rev. Lett. 101, 250602 (2008)]. Throughout the whole…
We introduce a new class of quantum Monte Carlo methods, based on a Gaussian quantum operator representation of fermionic states. The methods enable first-principles dynamical or equilibrium calculations in many-body Fermi systems, and,…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Models of non-interacting fermions coupled to auxilliary classical degrees of freedom are relevant to the understanding of a wide variety of problems in many body physics, {\it e.g.} the description of manganites, diluted magnetic…
We investigate the ground-state properties of the highly degenerate non-coplanar phase of the classical bilinear-biquadratic Heisenberg model on the triangular lattice with Monte Carlo simulations. For that purpose, we introduce an Ising…
The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging…
We study the superconducting Kosterlitz-Thouless transition of the attractive Hubbard model on a two-dimensional triangular lattice using auxiliary field quantum Monte Carlo method for system sizes up to $12\times 12$ sites. Combining three…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo (ph- AFQMC) approach from a computational quantum chemistry perspective, and present a numerical assessment of its performance on main group chemistry…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present a finite-difference based algorithm to compute first-order…
We study the impurity-induced phase transitions in a quasi-one-dimensional Heisenberg antiferromagnet doped with magnetic spin-1/2 impurities and non-magnetic ones. The impurity-induced transition temperature determined by the quantum Monte…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign problem -- an exponential computational bottleneck…
We perform the finite-temperature determinant quantum Monte Carlo simulation for the attractive Hubbard model on the half-filled bilayer square lattice. Recent progress on optical lattice experiments lead us to investigate various…
We present an approach to the calculation of arbitrary spectral, thermal and excited state properties within the full configuration interaction quantum Monte Carlo framework. This is achieved via an unbiased projection of the Hamiltonian…
We study finite-temperature phase transitions in a two-dimensional boson Hubbard model with zero-point quantum fluctuations via Monte Carlo simulations of quantum rotor model, and construct the corresponding phase diagram. Compressibility…
Building on recent solutions of the fermion sign problem for specific models we present two continuous-time quantum Monte Carlo methods for efficient simulation of mass-imbalanced Hubbard models on bipartite lattices at half-filling. For…
Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology…