Related papers: Stable liquid Hydrogen at high pressure by a novel…
We construct an effective Hamiltonian via Monte Carlo from a given action. This Hamiltonian describes physics in the low energy regime. We test it by computing spectrum, wave functions and thermodynamical observables (average energy and…
We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…
A full viscous quantum hydrodynamic system for particle density, current density, energy density and electrostatic potential coupled with a Poisson equation in one dimensional bounded intervals is studied. First, the existence and…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by Coupled Electron Ion Monte…
We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
We review fundamental problems involved in liquid theory including both classical and quantum liquids. Understanding classical liquids involves exploring details of their microscopic dynamics and its consequences. Here, we apply the same…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.
Since the electrons of a silicon-germanium system are bounded, external quantum effects are negligible. In this manuscript, we hold the volume constant while varying all other parameters, such as pressure, temperature, germanium chemical…
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
Hydrogen atom is studied as a quantum-classical hybrid system, where the proton is treated as a classical object while the electron is regarded as a quantum object. We use a well known mean-field approach to describe this hybrid hydrogen…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
In the framework of mean-field approximation the dynamics of Bose-Einstein condensates can be described by the hydrodynamic-like equations. These equations are analyzed here with account of mutual interaction between condensate and…
We present a simple proof of the stability of the hydrogen molecule $(M^+M^+m^-m^-)$. It does not rely on the proton-to-electron mass ratio $M/m$ being very large, and actually holds for arbitrary values of $M/m$. Some asymmetric molecules…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…