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Quantum Monte Carlo (QMC) methods are often used to calculate properties of many body quantum systems. The main cost of many QMC methods, for example the variational Monte Carlo (VMC) method, is in constructing a sequence of Slater matrices…
We develop an implementation for a recently proposed Noisy Monte Carlo approach to the simulation of lattice QCD with dynamical fermions by incorporating the full fermion determinant directly. Our algorithm uses a quenched gauge field…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
The Quantum Monte Carlo simulation of the two-dimensional Emery model of the CuO2 plane of hight Tc superconductors were performed. The method based on the direct-space proposed by Suzuki and Hirsch was used. Contrary to the method based on…
Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements $f(H)_{ij}$ decay rapidly…
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary…
Quantum Monte Carlo methods are powerful tools for studying quantum many-body systems but face difficulties in accessing excited states and in treating sign problems. We present a continuous-time path-integral Monte Carlo method for…
We develop a numerically exact method for the summation of irreducible Feynman diagrams for fermionic self-energy in the thermodynamic limit. The technique, based on the Diagrammatic Determinant Monte Carlo and its recent extension to…
The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not…
We present the numerical results for low temperature behavior of the transverse-field Ising model on a frustrated checkerboard lattice, with focus on the effect of both quantum and thermal fluctuations. Applying the recently-developed…
We present quantum Monte Carlo simulations for the chiral Heisenberg Gross-Neveu-Yukawa quantum phase transition of relativistic fermions with $N=4$ Dirac spinor components subject to a repulsive, local four fermion interaction in 2+1$d$.…
A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…
Previous investigations have shown that the canonical approach to simulating QCD at finite density is promising. The algorithm we used in our earlier work employs an exact calculation of the fermionic determinant which limits the size of…
We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole…
An approximate treatment of exchange in finite-temperature path integral Monte Carlo simulations for fermions has been proposed. In this method, some of the fine details of density matrix due to permutations have been smoothed over or…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
Many quantum technologies rely on high-precision dynamics, which raises the question of how these are influenced by the experimental uncertainties that are always present in real-life settings. A standard approach in the literature to…
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
Monte Carlo simulations, in which the Schrodinger equation is solved at each Monte Carlo sweep, are employed to assess the influence of magnetization fluctuations,short-range antiferromagnetic interactions, disorder, magnetic polaron…
It has become increasingly important to include one or more individual flavours of dynamical fermion in lattice QCD simulations. This is due in part to the advent of QCD+QED calculations, where isospin symmetry breaking means that the up,…