Related papers: Ab Initio Finite Temperature Auxiliary Field Quant…
An $ab$ $initio$ investigation of the family of molecular compounds TM$_2$$X$ is conducted, where TM is either TMTSF or TMTTF and $X$ takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from…
Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these calculations have computational…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
We present an efficient Monte Carlo method to study the properties of the infinitely repulsive Hubbard model with few holes at finite nonzero temperatures. Using this method, magnetic and specific heat results are presented for a 10 by 10…
We propose a new projector quantum Monte-Carlo method to investigate the ground state of ultracold fermionic atoms modeled by a lattice Hamiltonian with on-site interaction. The many-body state is reconstructed from Slater determinants that…
We study thermodynamics of the 3D Hubbard model at half filling on approach to the N\'eel transition by means of large-scale unbiased Diagrammatic Determinant Monte Carlo simulations. We obtain the transition temperature in the strongly…
We investigate ground state and finite temperature properties of the half-filled Hubbard model on a honeycomb lattice using quantum monte carlo and series expansion techniques. Unlike the square lattice, for which magnetic order exists at…
We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings compared to fully correlating all…
In cavity quantum materials, entangling strongly correlated electrons with quantum light provides a unique opportunity to explore novel quantum phases and phase transitions absent in conventional solid-state materials. In this study, we…
We construct an effective low-energy Hamiltonian from the classical action via Monte Carlo with importance sampling. We use Monte Carlo (i) to compute matrix elements of the transition amplitude and (ii) to construct stochastically a basis.…
Frustrated spin systems generically suffer from the negative sign problem inherent to Monte Carlo methods. Since the severity of this problem is formulation dependent, optimization strategies can be put forward. We introduce a phase pinning…
Analog quantum simulation based on ultracold atoms in optical lattices has catalyzed significant breakthroughs in the study of quantum many-body systems. These simulations rely on the statistical sampling of electronic Fock states, which…
We present near-term quantum algorithms for auxiliary-field quantum Monte Carlo (AFQMC), viewed as imaginary-time projection for ground-state calculation as an ensemble of one-body propagators driven by stochastic fields $\Omega$. Starting…
We describe computational methods for the theoretical study of explicit correlations beyond the mean field in excitons confined in semiconductor quantum dots in terms of the Auxiliary-Field Monte Carlo (AFMC) method. Using AFMC, the…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
In this article we present the second part of our historical survey on quantum Monte Carlo methods. IWe focus on the simulations performed at a finite temperature and based on the path-integral formulation of quantum mechanics. We introduce…
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods allow results at near the complete-basis-set limit to be…
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…