Related papers: Reverse Monte Carlo investigations concerning rece…
We review recent progress in the theory of neutron matter with particular emphasis on its superfluid properties. Results of quantum Monte Carlo calculations of simple and realistic models of uniform superfluid neutron gas are discussed…
The Monte Carlo method in the canonical ensemble is used to investigate magnetization reversal in amorphous transition metal - rare earth multilayers. Our study is based on a model containing diluted clusters which exhibit an effective…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this model van der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian…
Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in…
Water is essential for the activity of proteins. However, the effect of the properties of water on the behavior of proteins is only partially understood. Recently, several experiments have investigated the relation between the dynamics of…
The inverse problem of statistical mechanics is an unsolved, century-old challenge to learn classical pair potentials directly from experimental scattering data. This problem was extensively investigated in the 20th century but was…
The neutron is a well-suited system to search for a violation of time reversal invariance beyond the Standard Model. Recent experiments and projects searching for time reversal violation in the neutron decay and in the neutron electric…
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…
We present a study of the dynamics and structural changes for trans-1,2-dichloroethylene between high and low density liquids using neutron scattering techniques (diffraction, small angle neutron scattering and time of flight spectroscopy)…
In the last years auxiliary field diffusion Monte Carlo has been used to assess the properties of hypernuclear systems, from light- to medium-heavy hypernuclei and hyper-neutron matter. One of the main findings is the key role played by the…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
We calculate the linear and non-linear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes…
The inverse problem of diffraction theory in essence amounts to the reconstruction of the atomic positions of a solid from its diffraction image. From a mathematical perspective, this is a notoriously difficult problem, even in the…
Quantum Monte Carlo methods have proven to be valuable in the study of strongly correlated quantum systems, particularly nuclear physics and cold atomic gases. Historically, such ab initio simulations have been used to study properties of…
We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…
The montecarlo method, which is quite commonly used to solve maximum entropy problems in statistical physics, can actually be used to solve inverse problems in a much wider context. The probability distribution which maximizes entropy can…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…