Related papers: Reverse Monte Carlo investigations concerning rece…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
We investigate the identification of the time-dependent source term in the diffusion equation using boundary measurements. This facilitates tracing back the origins of environmental pollutants. Employing the concept of dynamic complex…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…
A boundary-based net-exchange Monte Carlo method was introduced in [1] that allows to bypass the difficulties encountered by standard Monte Carlo algorithms in the limit of optically thick absorption (and/or for quasi-isothermal…
In image reconstruction there are techniques that use analytical formulae for the Radon transform to recover an image from a continuum of data. In practice, however, one has only discrete data available. Thus one often resorts to sampling…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
While the energy-dependent neutron diffusion equation is widely employed in nuclear engineering, its status as an approximation to the transport equation is not yet completely understood, and several different approximations are in use to…
Thermal neutron total scattering experiments of light and heavy water were reproduced using the CSNS in-house Monte Carlo thermal neutron transport code, Prompt, with a focus on the instrumental detector response and the accurate derivation…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, including the liquid-liquid critical point, the singularity-free…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
The macroscopic quantizations of matter into macro-atoms and radiant and thermal energies into r- and k-energy packets initiated in Paper I is completed with the definition of transition probabilities governing energy flows to and from the…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Diffusion models have established new state of the art in a multitude of computer vision tasks, including image restoration. Diffusion-based inverse problem solvers generate reconstructions of exceptional visual quality from heavily…
Liquid hydrogen is a dense Bose fluid whose equilibrium properties are both calculable from first principles using various theoretical approaches and of interest for the understanding of a wide range of questions in many body physics.…