Related papers: Ab initio nuclear thermodynamics
Process monitoring and control requires detection of structural changes in a data stream in real time. This article introduces an efficient sequential Monte Carlo algorithm designed for learning unknown changepoints in continuous time. The…
We study the process of dark matter particles scattering off $^{3,4}$He with nuclear wave functions computed using an ab initio many-body framework. We employ realistic nuclear interactions from chiral effective field theory at…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
Recent experiments have shown that rising the temperature of a dipolar gas under certain conditions leads to a transition to a supersolid state. Here, we employ the path integral Monte Carlo method, which exactly accounts for both thermal…
We predict the limits of existence of atomic nuclei, the proton and neutron drip lines, from the light through medium-mass regions. Starting from a chiral two- and three-nucleon interaction with good saturation properties, we use the…
We describe a path-integral ground-state quantum Monte Carlo method for light nuclei in continuous space. We show how to efficiently update and sample the paths with spin-isospin dependent and spin-orbit interactions. We apply the method to…
Understanding the properties and physical phase of the dense strongly interacting matter present in the cores of neutron stars or created in their binary mergers remains one of the most prominent open problems in nuclear astrophysics. While…
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that…
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite temperature properties of quantum systems are derived without the need of statistical mechanics ensembles, but instead using…
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…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and…
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 use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…