Related papers: Quantitative evaluation of nuclear quantum effects…
The machine-learning techniques have shown their capability for studying phase transitions in condensed matter physics. Here, we employ the machine-learning techniques to study the nuclear liquid-gas phase transition. We adopt an…
We systematically explore and show the existence of finite-temperature continuous quantum phase transition (CTQPT) at a critical point, namely, during solidification or melting such that the first-order thermal phase transition is a special…
The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…
Recent years have enjoyed an overwhelming interest in quantum thermodynamics, a field of research aimed at understanding thermodynamic tasks performed in the quantum regime. Further progress, however, seems to be obstructed by the lack of…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
In this work, a thermo-mechanical model that predicts the actuation response of shape memory alloys is probabilistically calibrated against three experimental data sets simultaneously. Before calibration, a design of experiments (DOE) has…
The electrocaloric properties of BaTiO$_3$-based lead-free ferroelectric materials have been widely investigated. One approach to achieving a large electrocaloric response is to exploit the substantial polarization change associated with…
We study the quantum criticality at finite temperature for three two-dimensional (2D) $JQ_3$ models using the first principle nonperturbative quantum Monte Carlo calculations (QMC). In particular, the associated universal quantities are…
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…
The quantum critical regime marks a zone in the phase diagram where quantum fluctuation around the critical point plays a significant role at finite temperatures. While it is of great physical interest, simulation of the quantum critical…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
Nonperturbative inequalities constrain the thermodynamic pressure of Quantum Chromodynamics (QCD) with its phase-quenched version, a Sign-Problem-free theory amenable to lattice treatment. In the perturbative regime with a small QCD…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
The catastrophe theory is applied to a nuclear cluster model and an effective model for QCD at low energy. The study of quantum phase transitions in the cluster model was considered in an earlier publication, but restricted to spherical…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…