Related papers: Linear and Non-linear Susceptibilities from Diffus…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
An intercomparison of microdosimetric and nanodosimetric quantities simulated Monte Carlo codes is in progress with the goal of assessing the uncertainty contribution to simulated results due to the uncertainties of the electron interaction…
An ultracold Fermi gas with a zero-range attractive potential in the unitary limit is investigated using variational and diffusion Monte Carlo methods. Previous calculations have used a finite range interactions and extrapolate the results…
In a recent letter [\textit{Phys.~Rev.~Lett.}~\textbf{125}, 085001 (2020)], Dornheim \textit{et al.}~have presented the first \textit{ab initio} path integral Monte Carlo (PIMC) results for the nonlinear electronic density response at warm…
Fixed-node diffusion Monte Carlo (FNDMC) is a stochastic quantum many-body method that has a great potential in electronic structure theory. We examine how FNDMC satisfies exact constraints, linearity and derivative discontinuity of total…
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference…
We investigate the localization of a hydrophobic - polar (HP) - regular copolymer at a selective solvent-solvent interface with emphasis on the impact of block length $M$ on the copolymer behavior. The considerations are based on simple…
We have modeled the simultaneous first-order Fermi shock acceleration of protons, electrons, and helium nuclei by relativistic shocks. By parameterizing the particle diffusion, our steady-state Monte Carlo simulation allows us to follow…
A quantum Monte Carlo simulation method has been developed and applied to study the critical behavior of a single Kondo impurity in a Luttinger liquid. This numerically exact method has no finite-size limitations and allows to simulate the…
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Many-body interactions play a crucial role in quantum topological systems, being able to impact or alter the topological classifications of non-interacting fermion systems. In open quantum systems, where interactions with the environment…
Excitonic effects play a particularly important role in the optoelectronic behavior of two-dimensional semiconductors. To facilitate the interpretation of experimental photoabsorption and photoluminescence spectra we provide (i)…
In this work we present a theoretical study on the propagation of light in heterogeneous systems with fluctuating optical properties. To understand the consequences of the fluctuations we perform numerical calculations with uniform and non…
We show that Monte Carlo sampling of the Feynman diagrammatic series (DiagMC) can be used for tackling hard fermionic quantum many-body problems in the thermodynamic limit by presenting accurate results for the repulsive Hubbard model in…
We studied the miscibility of two dipolar quantum gases in the limit of zero temperature. The system under study is composed by a mixture of two Bose gases with dominant dipolar interaction in a two-dimensional harmonic confinement. The…
Reaction and elastic differential cross sections are calculated for light nuclei in the framework of the Glauber theory. The optical phase-shift function is evaluated by Monte Carlo integration. This enables us to use the most accurate wave…
We report results of both Diffusion Quantum Monte Carlo(DMC) method and Reptation Quantum Monte Carlo(RMC) method on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the…
Statistical theory of the dielectric susceptibility of polar liquid crystals is proposed. The molecules are calamitic or bent-core but the permanent dipole moment is perpendicular to the molecule long axis. The ordering of the phase is…
We report results of extensive Dynamical Monte Carlo investigations on self-assembled Equilibrium Polymers (EP) without loops in good solvent. (This is thought to provide a good model of giant surfactant micelles.) Using a novel algorithm…