Related papers: Tracing the minimum-energy path on the free-energy…
Rock formations are very often characterized by the presence of fractures that have grown subcritically over geological time scales and under evolving stress fields. In mechanically layered systems, such fractures can either become…
A new method in which the energy and mass of elementary particles can be calculated is presented. Gluon gluon interactions within a single elementary particle are considered, and the number of possible interactions per particle is…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure which defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to…
The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the…
Understanding the thermodynamics of radiation and the quantum-mechanical interactions between light and matter is important both for theoretical purposes and for technological advances, such as determining the limits of key processes like…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
Decomposition of biomolecular reaction networks into pathways is a powerful approach to the analysis of metabolic and signalling networks. Current approaches based on analysis of the stoichiometric matrix reveal information about…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The multidimensional energy surface of a cholesteric liquid crystal in a planar cell is investigated as a function of spherical coordinates determining the director orientation. Minima on the energy surface correspond to the stable states…
We perform a quantitative analysis of the cooling dynamics of three-level atomic systems interacting with two distinct lasers. Employing sparse-matrix techniques, we find numerical solutions to the fully quantized master equation in steady…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Using a reactive molecular beam with high kinetic energy ($E_{kin}$) it is possible to speed gas-surface reactions involving high activation barriers ($E_{act}$), which would require elevated pressures ($P_0$) if a random gas with a…
We investigate the low-temperature reaction rates for radiative capture processes of three particles. We compare direct and sequential capture mechanisms and rates using realistic phenomenological parametrizations of the corresponding…
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of…