Related papers: Residual entropy from temperature incremental Mont…
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate…
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…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
Variational methods are a common approach for computing properties of ground states but have not yet found analogous success in finite temperature calculations. In this work we develop a new variational finite temperature algorithm (VAFT)…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Residual entropy is a key feature associated with emergence in many-body systems. From a variety of frustrated magnets to the onset of spin-charge separation in Hubbard models and fermion-$Z_2$-flux variables in Kitaev models, the freezing…
We estimated the residual entropy of ice Ih by the recently developed simulation protocol, namely, the combination of Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method. We employed a model with the nearest…
We apply the tensor cross interpolation (TCI) algorithm to solve equilibrium quantum impurity problems with high precision based on the weak-coupling expansion. The TCI algorithm, a kind of active learning method, factorizes…
The interplay between quantum and thermal fluctuations can induce rich phenomena at finite temperatures in strongly correlated fermion systems. Here we report a {\it numerically exact} auxiliary-field quantum Monte Carlo (AFQMC) study for…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
We introduce the energy-stepping Monte Carlo (ESMC) method, a Markov chain Monte Carlo (MCMC) algorithm based on the conventional dynamical interpretation of the proposal stage but employing an energy-stepping integrator. The…
We present a general scheme for the calculation of the Renyi entropy of a subsystem in quantum many-body models that can be efficiently simulated via quantum Monte Carlo. When the simulation is performed at very low temperature, the above…
Recently pseudo-critical temperature clues were observed in one-dimensional spin models, such as the Ising-Heisenberg spin models, among others. Here we report a relationship between the zero-temperature phase boundary residual entropy…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We employ Monte Carlo techniques, utilizing the Metropolis and Wolff algorithms, to investigate phase behavior and phase transitions in anisotropic Ising models. Our study encompasses the thermodynamic properties, evaluating energy,…
Entanglement measures such as the entanglement entropy have become an indispensable tool to identify the fundamental character of ground states of interacting quantum many-body systems. For systems of interacting spin or bosonic degrees of…
The Monte Carlo (MC) Hamiltonian is a new stochastic method to solve many-body problems. The MC Hamiltonian represents an effective Hamiltonian in a finite energy window. We construct it from the classical action via Monte Carlo with…
Motivated by the importance of entanglement and correlation indicators in the analysis of quantum systems, we study the equilibrium and the bipartite residual entropy in a two-species Bose Hubbard dimer when the spatial phase separation of…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
Entanglement entropy has been a powerful tool for analyzing phases and criticality in pure ground states via quantum Monte Carlo (QMC). However, mixed-state entanglement, relevant to systems with dissipation, finite temperature, and…