Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
arXiv:2307.01359 · doi:10.1103/PhysRevB.107.224109
Abstract
By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with available experimental data at low pressures and are used to benchmark the performance of various exchange-correlation functionals in density functional theory calculations. We determine PBEsol is an optimal choice for the exchange-correlation functional and perform extensive phonon and quantum molecular-dynamics calculations to obtain the thermal EOS. Our results provide a preliminary reference for the EOS and B1-B2 phase boundary of MgO from zero up to 10,500 K.
arXiv comment41 pages (single column), 16 figures, 4 tables
References in corpus (39)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Optimized norm-conserving Vanderbilt pseudopotentials
- Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
- Stripe order in the underdoped region of the two-dimensional Hubbard model
- Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
- A Constrained Path Monte Carlo Method for Fermion Ground States
- Quantum Monte Carlo method using phase-free random walks with Slater determinants
- QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
- Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
- The melting curve of MgO from first principles simulations
- High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective
- Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
- Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method
- Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
- On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
- Decaying shock studies of phase transitions in MgOSiO2 systems: implications for the Super-Earths interiors
- Some Recent Developments in Auxiliary-Field Quantum Monte Carlo for Real Materials
- Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: potential energy curves of low lying C2 singlet states
- Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
- Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
- Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
- A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
- Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs
- High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
- Physical properties of MgO at deep planetary conditions
- Optical properties of high pressure liquid hydrogen across molecular dissociation
- Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
- Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
- The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
- Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids
- H4O and other hydrogen-oxygen compounds at giant-planet core pressures
- Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo
- Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
- Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
- Multi-determinant generalized Hartree-Fock wave functions in Monte Carlo calculations
- B1-B2 phase transition in MgO at ultra-high static pressure
Cited by in corpus (3)
- Thermal conductivity of MgO in giant planetary interior conditions predicted by deep potential
- Pressure-Driven Transitions in La2CoTiO6: Antiferromagnetic Insulator to Nonmagnetic Metal via Antiferromagnetic Metal in a Double Perovskite Oxide
- Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions