Related papers: pgm: A Python package for free energy calculations…

Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

We performed a finite-temperature quantum Monte Carlo simulation of the one-dimensional spin-1/2 Heisenberg model with nearest-neighbor interaction coupled to Einstein phonons. Our method allows to treat easily up to 100 phonons per site…

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…

All phonons in a single crystal of NaBr were measured by inelastic neutron scattering at temperatures of 10, 300 and 700 K. Even at 300 K the phonons, especially the longitudinal-optical (LO) phonons, showed large shifts in frequencies, and…

In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…

The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…

For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…

For small thermodynamic systems in contact with a heat bath, we determine the free energy by imposing the following two conditions. First, the quasi-static work in any configuration change is equal to the free energy difference. Second, the…

We calculate the critical temperature and free energy of the gluon plasma using the dilaton potential arXiv:0911.0627[hep-ph] in the gravity theory of AdS/QCD. The finite temperature observables are calculated in two ways: first, from the…

We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…

Sigma models arise frequently in particle physics and condensed-matter physics as low-energy effective theories. In this paper I compute the exact free energy at any temperature in two hierarchies of integrable sigma models in two…

The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully…

Structured metamaterials are at the core of extensive research, promising for acoustic and thermal engineering. Nevertheless, the computational cost required for correctly simulating large systems imposes to use a continuous model to…

We provide an easy method to obtain the kinetic energy fraction in gravitational waves, generated during a cosmological first-order phase transition, as a function of only the wall velocity and quantities that can be determined from the…

Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…

We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…

The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…