Related papers: Systematic Coarse-Graining in Nucleation Theory
A novel mathematical treatment is proposed for computing the time evolution of dynamic nuclear polarization processes in the low temperature thermal mixing regime. Without assuming any a priori analytical form for the electron polarization,…
Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments…
While the shell model Monte Carlo approach has been successful in the microscopic calculation of nuclear state densities, it has been difficult to calculate accurately state densities of odd-even heavy nuclei. This is because the projection…
The interplay between densification and positional ordering during the process of crystal nucleation is a greatly investigated topic. Even for the simplest colloidal model -- hard spheres -- there has been much debate regarding the…
Markov chain Monte Carlo methods are primarily used for sampling from a given probability distribution and estimating multi-dimensional integrals based on the information contained in the generated samples. Whenever it is possible, more…
Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing…
Numerical simulations of complex multiphysics systems, such as char combustion considered herein, yield numerous state variables that inherently exhibit physical constraints. This paper presents a new approach to augment Operator Inference…
The encoding of lattice gauge theories onto quantum computers requires a discretization of the gauge field's Hilbert space on each link, which presents errors with respect to the Kogut--Susskind limit. In the electric basis, Hilbert space…
A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. As the result the free energy has to be recalculated which…
At low photon energies, the potential models of nucleus-nucleus bremsstrahlung are based on electric transition multipole operators, which are derived either only from the nuclear current or only from the charge density by making the…
Extensive calculations of properties of supernova matter are presented, using the extended Nuclear Statistical Equilibrium model of PRC92 055803 (2015) based on a statistical distribution of Wigner-Seitz cells modeled using realistic…
In this paper a quantum mechanical phase space picture is constructed for coarse-grained free quantum fields in an inflationary Universe. The appropriate stochastic quantum Liouville equation is derived. Explicit solutions for the phase…
A Monte-Carlo approach to proton stopping in warm dense matter is implemented into an existing particle-in-cell code. The model is based on multiple binary-collisions among electron-electron, electron-ion and ion-ion, taking into account…
Nucleation at large metastability is still largely an unsolved problem, although is a problem of tremendous current interest, with wide practical value. It is well-accepted that the classical nucleation theory (CNT) fails to provide a…
Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulations, in a range of temperatures. We observe that the…
Nuclear physics seeks to describe both bound and unbound states within a unified predictive framework. While coordinate-space Quantum Monte Carlo (QMC) methods have successfully computed bound states for systems with $A \leq 12$, their…
The objective of this review article is to present recent results on the mathematical analysis of the Accelerated Dynamics algorithms introduced by A.F. Voter in collaboration with D. Perez and M. Sorensen. Using the notion of…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
Statistical (machine learning) tools for equation discovery require large amounts of data that are typically computer generated rather than experimentally observed. Multiscale modeling and stochastic simulations are two areas where learning…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…