Related papers: Computing Absolute Free Energy with Deep Generativ…
Massless quantum electrodynamics is studied at high temperature and zero chemical potential. We compute the Debye screening mass to order $e^{4}$ and the free energy to order $e^{5}$} by an effective field theory approach, recently…
We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…
The concept of free energy has its origins in 19th century thermodynamics, but has recently found its way into the behavioral and neural sciences, where it has been promoted for its wide applicability and has even been suggested as a…
A completely new approach to the problem of energy distribution in statistical mechanics is developed that results in a general, combinatorial formula for the density of states. Relying on the approach the energy equipartition principle is…
For planar and cubic Ising models, we examined two ways of approximation of a spectral density that describes a degeneracy of energy levels. We approximated the exponent of the spectral density by polynomials of even degrees and using our…
We find the minimum and the maximum value for the local energy of an arbitrary finite bipartite system for any given amount of entanglement, also identifying families of states reaching these bounds and sharing formal analogies with thermal…
We study the problem of computing energy density in one-dimensional quantum systems. We show that the ground-state energy per site or per bond can be computed in time (i) independent of the system size and subexponential in the desired…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
We show how to define and calculate the ground state energy of a system of quantum particles with delta attractive interactions when the number of particles n$is non-integer. The question is relevant to obtain the probability distribution…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
The practical applications of determining the relative difference in adsorption energies are extensive, such as identifying optimal catalysts, calculating reaction energies, and determining the lowest adsorption energy on a catalytic…
Let Delta F be the free energy difference between two equilibrium states of a system. An established method of numerically computing Delta F involves a single, long ``switching simulation'', during which the system is driven reversibly from…
We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system where interactions are inexpensive to evaluate numerically.…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
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…
Jarzynski's identity for the free energy difference between two equilibrium states can be viewed as a special case of a more general procedure based on phase space mappings. Solving a system's equation of motion by approximate means…
The computational modelling of reactions is simple in theory but can be quite tricky in practice. This article aims at the purpose of providing an assistance to a proper way of describing reactions theoretically and provides rough…