Related papers: Computing Gibbs free energy differences by interfa…
The replica method has been used to calculate the interface free energy associated with the change from periodic to anti-periodic boundary conditions in finite-dimensional p-spin glass models in the phase which at mean-field level has…
The generalized Gibbs free energy and enthalpy is derived in the framework of nonextensive thermodynamics by using the so-called physical temperature and the physical pressure. Some thermodynamical relations are studied by considering the…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
The fundamental law for protein folding is the Thermodynamic Principle: the amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy. If all chemical problems can be…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
Estimating thermal expectation values of observables is a fundamental task in quantum physics, quantum chemistry, and materials science. While recent quantum algorithms have enabled efficient quantum preparation of thermal states,…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock…
Simple classical thermodynamic approach to the general description of metastable states is presented. It makes possible to calculate the explicit dependence of the Gibbs free energy on temperature, to calculate the heat capacity, the…
Marcus et al. (Marcus P, Ma H and Qiu S L 2002 J. Phys.: Condens. Matter 14 L525) claim that thermodynamic properties of materials under pressure must be computed using the Gibbs free energy $G$, rather than the internal energy $E$. Marcus…
We present a quantum algorithm to prepare the thermal Gibbs state of interacting quantum systems. This algorithm sets a universal upper bound D^alpha on the thermalization time of a quantum system, where D is the system's Hilbert space…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
Under the Ansatz that the occupation times of a system with finitely many states are given by the Gibbs distribution, an effective temperature is uniquely determined (up to a choice of scale), and may be computed de novo, without any…
We discuss recent investigations of the interaction of polyelectrolytes with proteins. In particular, we review our recent studies on the interaction of simple proteins such as human serum albumin (HSA) or lysozyme with linear…
First-principles scattering calculations are used to investigate spin transport through interfaces between diffusive nonmagnetic metals where the symmetry lowering leads to an enhancement of the effect of spin-orbit coupling (SOC) and to a…
The new approach to the microscopic description of the phase transitions starting from the only first principles was developed on an example of the transition normal metal-superconductor. This means mathematically, that the free energy is…
The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
Using plane wave {\textit{ab-initio}} and Monte Carlo techniques, the Ni/Ni$_{3}$Al interfacial energy is studied and the results from the different techniques are critically compared. Two issues deserved special attention: the dependency…