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In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
The thermal properties of hydrodynamical simulations of galaxy clusters are usually compared to observations by relying on the emission-weighted temperature T_ew, instead of on the spectroscopic X-ray temperature T_spec, which is obtained…
In our original article (Phys. Chem. Chem. Phys., 2012, 14, 60446053) a convergence problem resulted in an averaging error in computing the entropy from a set of Wang-Landau Monte-Carlo simulations. Here we report corrected results for the…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
A theory of strongly correlated electron or hole liquids with the fermion condensate is presented and applied to the consideration of quasiparticle excitations in high temperature superconductors, in their superconducting and normal states.…
In the recent work Fletcher et al. [Phys. Rev. Lett., v.99, p.145001 (2007)] reported on the novel experimental technique, enabling to measure the temperature of the expanding ultracold plasmas over a considerable time interval (up to 60-70…
The thermal properties of hydrodynamical simulations of galaxy clusters are usually compared to observations by relying on the emission-weighted temperature T_ew, instead of on the spectroscopic X-ray temperature T_spec, which is obtained…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The ratio of the symmetry energy coefficient to temperature, $a_sym/T$, in Fermi energy heavy ion collisions, has been experimentally extracted as a function of the fragment atomic number using isoscaling parameters and the variance of the…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…