Related papers: Quantum simulation of low-temperature metallic liq…
Liquid helium under negative pressures represents a unique possibility for studying nucleation and growth dynamics of cavities at low temperatures down to absolute zero. We analyze the growth dynamics of cavities and determine the…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
Density functional molecular dynamical simulations have been performed on Ga$_{17}$ and Ga$_{13}$ clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et al.}, Phys. Rev.…
Recent calculations by Vorobev and Malyshenko (JETP Letters, 71, 39, 2000) show that molecular hydrogen may stay liquid and superfluid in strong electric fields of the order of $4\times 10^7 V/cm$. I demonstrate that strong local electric…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
The molecular dynamics of solid benzene are extremely complex; especially below 77 K, its inner mechanics remain mostly unexplored. Benzene is also a prototypical molecular crystal that becomes energetically frustrated at low temperatures…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
We investigate the empirical data for the vapor pressure (154$ \leq$$T$$\leq$196 K) and heat capacity (15.52$ \leq$$T$$\leq$189.78 K) of the solid carbon dioxide. The approach is both theoretical and numerical, using a computer algebra…
The onset of quartetting, i.e. alpha-particle condensation, in symmetric nuclear matter is studied with the help of an in-medium modified four nucleon equation. It is found that at very low density quartetting wins over pairing, because of…
Water is often viewed as a collection of monomers interacting electrostatically with each other. We compare the water proton momentum distributions from recent neutron scattering data with those calculated from two electronic structure…
A two-dimensional crystal melts via the proliferation and unbinding of topological defects, yet quantitatively predicting the melting temperature $T_m$ in real systems is challenging. Here we resolve this discrepancy in quantum Hall…
We study the proton-hydrogen collision in the energy range from 0 to 5 K where the hyperfine structure of the hydrogen atom is important. The proper multichannel treatment of the hyperfine structure is found to be crucial at cold…
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E model. By comparing the fluid-solid coexistence temperature to…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
We investigate the liquid-solid transition of two dimensional hard spheres in the presence of gravity. We determine the transition temperature and the fraction of particles in the solid regime as a function of temperature via Even-Driven…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…