Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids
- 11 April 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 72 (15) , 2438-2441
- https://doi.org/10.1103/physrevlett.72.2438
Abstract
We have carried out variational and fixed-node diffusion Monte Carlo calculations for nitrogen in atomic, molecular, and compressed solid forms. This is the first work which treats the electron correlation in nitrogen solids with accuracy comparable to the most exact results on the atom and molecule. Comparison with local density approximation (LDA) calculations reveals LDA total energy errors varying from 2.1 eV in the atom to 0.7 eV/atom in the solid. We have also calculated the electronic energy gap for the compressed solid and compared it with the LDA (30% lower) and Hartree-Fock (100% higher) estimations.Keywords
This publication has 28 references indexed in Scilit:
- Polymeric nitrogenPhysical Review B, 1992
- High-pressure atomic phases of solid nitrogenPhysical Review B, 1992
- Cohesive energy of silicon by the Green’s-function Monte Carlo methodPhysical Review B, 1991
- Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Formulation and application to diamond, graphite, and siliconPhysical Review B, 1990
- Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of DiamondPhysical Review Letters, 1988
- Theoretical study of the molecular-to-nonmolecular transformation of nitrogen at high pressuresPhysical Review B, 1986
- Pressure-induced changes in the electronic structure of solidsPhysica B+C, 1986
- Observations of solid H2, D2 and N2 at pressures around 1.5 Mbar at 25°CPhysica B+C, 1986
- Optical Studies of Nitrogen to 130 GPaPhysical Review Letters, 1985
- Pressure Dissociation of Solid Nitrogen under 1 MbarPhysical Review Letters, 1985