Related papers: QMeCha: quantum Monte Carlo package for fermions i…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
We consider the problem of including $\Lambda$ hyperons into the ab initio framework of nuclear lattice effective field theory. In order to avoid large sign oscillations in Monte Carlo simulations, we make use of the fact that the number of…
We have used the auxiliary-field quantum Monte Carlo (AFQMC) many-body approach on the lattice to study the equation of state for a fermionic impurity interacting with a background sea of spin-polarized fermions. The impurity, or polaron,…
We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
This paper describes a state-of-the-art parallel Lattice QCD Monte Carlo code for staggered fermions, purposely designed to be portable across different computer architectures, including GPUs and commodity CPUs. Portability is achieved…
Multipartite entanglement, such as witnessed through the quantum Fisher information (QFI), is a crucial resource for quantum technologies, but its experimental certification is highly challenging. Here, we propose an experimentally friendly…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The past few years have seen considerable progress in algorithmic development for the generation of gauge fields including the effects of dynamical fermions. The Rational Hybrid Monte Carlo (RHMC) algorithm, where Hybrid Monte Carlo is…
Recent research shows that the partition function for a class of models involving fermions can be written as a statistical mechanics of clusters with positive definite weights. This new representation of the model allows one to construct…
Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…
We present a hybrid quantum-classical Green's function Monte Carlo (GFMC) algorithm for estimating the excited states of the nuclear shell model. The conventional GFMC method, widely used to find the ground state of a quantum many-body…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems…
We introduce a Markov Chain Monte Carlo (MCMC) algorithm that dramatically accelerates the simulation of quantum many-body systems, a grand challenge in computational science. State-of-the-art methods for these problems are severely limited…
Ab initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schr\"odinger equation without resorting to one-body approximations. QMC algorithms are readily parallelizable via ensembles of $N_w$ walkers, making…
We propose a new formalism for quantum entanglement (QE), and study its generic searches at the colliders. For a general quantum system with $N$ particles, we show that the quantum space (the total spin polarization parameter space) is…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
We tutorially review the determinantal Quantum Monte Carlo method for fermionic systems, using the Hubbard model as a case study. Starting with the basic ingredients of Monte Carlo simulations for classical systems, we introduce aspects…