Quantum Monte Carlo study of spin-polarized deuterium

TL;DR

This study uses diffusion Monte Carlo methods to analyze the ground state properties of spin-polarized deuterium, exploring different spin configurations and phase transition points at zero temperature.

Contribution

It provides new quantum Monte Carlo calculations of equilibrium densities and phase transition parameters for various spin-polarized deuterium species.

Findings

Equilibrium densities for D↓₂ and D↓₃ liquids are determined.

Backflow correlations influence the ground state energy.

Gas-liquid phase transition density and pressure are identified for D↓₁.

Abstract

The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been investigated (D$\downarrow_1$, D$\downarrow_2$, D$\downarrow_3$), corresponding respectively to one, two and three equally occupied nuclear spin states. Influence of the backflow correlations on the ground state energy of the systems is explored. The equilibrium densities for D$\downarrow_2$ and D$\downarrow_3$ liquids are obtained and compared with ones obtained in previous approximate prediction. The density and the pressure at which the gas-liquid phase transition occurs at $T$=0 is obtained for D$\downarrow_1$.