# Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.

@article{Zhang2018AuxiliaryfieldQM, title={Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.}, author={Shuai Zhang and Fionn D. Malone and Miguel A. Morales}, journal={The Journal of chemical physics}, year={2018}, volume={149 16}, pages={ 164102 } }

Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article, we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We provide… Expand

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#### References

SHOWING 1-10 OF 106 REFERENCES

Excited state calculations in solids by auxiliary-field quantum Monte Carlo

- Physics
- 2013

We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint with virtual orbitals… Expand

Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules

- Physics
- 2006

Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method… Expand

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians.

- Medicine, Physics
- Physical review letters
- 2015

A combination of a downfolding many-body approach with auxiliary-field quantum Monte Carlo (AFQMC) calculations for extended systems to calculate the equation of state of cubic BN under ultrahigh pressure, and determine the spin gap in NiO, a challenging prototypical material with strong electron correlation effects. Expand

Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems.

- Chemistry, Medicine
- The Journal of chemical physics
- 2015

The authors' diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered, and a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Expand

Discovering correlated fermions using quantum Monte Carlo.

- Physics, Medicine
- Reports on progress in physics. Physical Society
- 2016

A summary of quantum Monte Carlo techniques targeted at researchers in the field of correlated electrons, focusing on the fundamentals, capabilities, and current status of this technique. Expand

Quantum Monte Carlo simulations of solids

- Physics
- 2001

This article describes the variational and fixed-node diffusion quantum Monte Carlo methods and how they may be used to calculate the properties of many-electron systems. These stochastic… Expand

Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis.

- Physics, Medicine
- The Journal of chemical physics
- 2006

This work extends the recently introduced phaseless auxiliary-field quantum Monte Carlo approach to any single-particle basis and applies it to molecular systems with Gaussian basis sets and exhibits a better overall accuracy and a more uniform behavior than CCSD(T). Expand

Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

- Physics
- 2016

Concentrating on zero temperature quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic… Expand

Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

- Physics, Mathematics
- 2017

The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms, molecules, solids, and a variety of model… Expand

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO.

- Chemistry, Medicine
- The Journal of chemical physics
- 2015

It is confirmed that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy, and a flat upper valence band for NiO is revealed in good agreement with Angle Resolved Photoemission Spectroscopy results. Expand