Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
Abstract
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local and semi-local Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local and semi-local DFT approximations the deviation is 3.06 and 0.94 eV, respectively. For lattice constants, the mean absolute deviation in DMC, local and semi-local DFT approximations, are 0.017(1), 0.07, 0.05, and 0.04 $$\mathring{A}$$ respectively. In conclusion, DMC is highly accurate method, outperforming the local and semi-local DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.
- Authors:
-
[1];
[3];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Puerto Rico at Cayey, Cayey, Puerto Rico (United States). Dept. of Chemistry
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1329119
- Alternate Identifier(s):
- OSTI ID: 1250587
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 144; Journal Issue: 17; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Quantum Monte Carlo; equation of state; oxides; lattice constants; local density approximations; cohesive energy calculations; elastic moduli
Citation Formats
Santana, Juan A., Krogel, Jaron T., Kent, Paul R. C., and Reboredo, Fernando A. Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo. United States: N. p., 2016.
Web. doi:10.1063/1.4947569.
Santana, Juan A., Krogel, Jaron T., Kent, Paul R. C., & Reboredo, Fernando A. Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo. United States. https://doi.org/10.1063/1.4947569
Santana, Juan A., Krogel, Jaron T., Kent, Paul R. C., and Reboredo, Fernando A. Tue .
"Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo". United States. https://doi.org/10.1063/1.4947569. https://www.osti.gov/servlets/purl/1329119.
@article{osti_1329119,
title = {Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo},
author = {Santana, Juan A. and Krogel, Jaron T. and Kent, Paul R. C. and Reboredo, Fernando A.},
abstractNote = {We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local and semi-local Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local and semi-local DFT approximations the deviation is 3.06 and 0.94 eV, respectively. For lattice constants, the mean absolute deviation in DMC, local and semi-local DFT approximations, are 0.017(1), 0.07, 0.05, and 0.04 $\mathring{A}$ respectively. In conclusion, DMC is highly accurate method, outperforming the local and semi-local DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.},
doi = {10.1063/1.4947569},
journal = {Journal of Chemical Physics},
number = 17,
volume = 144,
place = {United States},
year = {Tue May 03 00:00:00 EDT 2016},
month = {Tue May 03 00:00:00 EDT 2016}
}
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Works referenced in this record:
Effect of pressure on the crystal structure and the lattice parameters of BaO
journal, September 1972
- Liu, Lin-gun; Bassett, William A.
- Journal of Geophysical Research, Vol. 77, Issue 26
Relativistic coupled cluster method: Excitation and ionization energies of Sr and Yb atom
journal, October 2005
- Nayak, Malaya K.; Chaudhuri, Rajat K.
- The European Physical Journal D, Vol. 37, Issue 2
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field
journal, October 1993
- Ortiz, G.; Ceperley, D. M.; Martin, R. M.
- Physical Review Letters, Vol. 71, Issue 17
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
The Finite Size Error in Many-body Simulations with long-Ranged Interactions
text, January 2006
- Chiesa, Simone; Ceperley, David M.; Martin, Richard M.
- arXiv
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
journal, December 2015
- Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif
- The Journal of Chemical Physics, Vol. 143, Issue 22
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms
journal, February 2013
- Buendía, E.; Gálvez, F. J.; Maldonado, P.
- Chemical Physics Letters, Vol. 559
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
journal, July 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- Physical Review X, Vol. 4, Issue 3
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Nonlocal pseudopotentials and diffusion Monte Carlo
journal, September 1991
- Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M.
- The Journal of Chemical Physics, Vol. 95, Issue 5
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
journal, April 2015
- Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim
- The Journal of Chemical Physics, Vol. 142, Issue 16
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
journal, November 2014
- Ganesh, P.; Kim, Jeongnim; Park, Changwon
- Journal of Chemical Theory and Computation, Vol. 10, Issue 12
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Relativistic coupled-cluster studies of ionization potentials, lifetimes, and polarizabilities in singly ionized calcium
journal, May 2009
- Sahoo, B. K.; Das, B. P.; Mukherjee, D.
- Physical Review A, Vol. 79, Issue 5
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
journal, October 2015
- Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.
- The Journal of Chemical Physics, Vol. 143, Issue 16
Finite-size correction in many-body electronic structure calculations
text, January 2007
- Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry
- arXiv
Transition energies of lanthanum, actinium, and eka-actinium (element 121)
journal, September 1998
- Eliav, Ephraim; Shmulyian, Sergei; Kaldor, Uzi
- The Journal of Chemical Physics, Vol. 109, Issue 10
Density functional calculations of the enthalpies of formation of rare-earth orthophosphates
journal, May 2012
- Rustad, J. R.
- American Mineralogist, Vol. 97, Issue 5-6
Elastic properties of oxides in the NaCl-structure
journal, January 1977
- Chang, Z. P.; Graham, E. K.
- Journal of Physics and Chemistry of Solids, Vol. 38, Issue 12
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca$_2$CuO$_3$
text, January 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- arXiv
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
journal, August 2010
- Chevrier, V. L.; Ong, S. P.; Armiento, R.
- Physical Review B, Vol. 82, Issue 7
Finite-Size Error in Many-Body Simulations with Long-Range Interactions
journal, August 2006
- Chiesa, Simone; Ceperley, David M.; Martin, Richard M.
- Physical Review Letters, Vol. 97, Issue 7
Nexus: A modular workflow management system for quantum simulation codes
journal, January 2016
- Krogel, Jaron T.
- Computer Physics Communications, Vol. 198
Static compression and equation of state of CaO to 1.35 Mbar
journal, December 1988
- Richet, Pascal; Mao, Ho-Kwang; Bell, Peter M.
- Journal of Geophysical Research: Solid Earth, Vol. 93, Issue B12
Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
text, January 2013
- Zheng, Huihuo; Wagner, Lucas K.
- arXiv
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
text, January 2015
- Shulenburger, Luke; Baczewski, Andrew D.; Zhu, Zhen
- arXiv
Finite-size errors in continuum quantum Monte Carlo calculations
journal, September 2008
- Drummond, N. D.; Needs, R. J.; Sorouri, A.
- Physical Review B, Vol. 78, Issue 12
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
journal, September 2013
- Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry
- New Journal of Physics, Vol. 15, Issue 9
CaO and SrO single crystal elastic constants and their pressure derivatives
journal, January 1972
- Son, P. R.; Bartels, R. A.
- Journal of Physics and Chemistry of Solids, Vol. 33, Issue 4
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
journal, August 2013
- Wagner, Lucas K.
- International Journal of Quantum Chemistry, Vol. 114, Issue 2
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Hybrid algorithms in quantum Monte Carlo
journal, December 2012
- Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy
- Journal of Physics: Conference Series, Vol. 402
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015
- Shulenburger, L.; Baczewski, A. D.; Zhu, Z.
- Nano Letters, Vol. 15, Issue 12
Optimization of quantum Monte Carlo wave functions by energy minimization
journal, February 2007
- Toulouse, Julien; Umrigar, C. J.
- The Journal of Chemical Physics, Vol. 126, Issue 8
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo
journal, September 2014
- Tipton, William W.; Drummond, Neil D.; Hennig, Richard G.
- Physical Review B, Vol. 90, Issue 12
Structural, electronic and mechanical properties of alkaline earth metal oxides MO (M=Be, Mg, Ca, Sr, Ba)
journal, April 2015
- Cinthia, A. Jemmy; Priyanga, G. Sudha; Rajeswarapalanichamy, R.
- Journal of Physics and Chemistry of Solids, Vol. 79
Equations of state and stability of MgSiO$_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations
text, January 2014
- Lin, Yangzheng; Cohen, R. E.; Stackhouse, Stephen
- arXiv
Transition energies of barium and radium by the relativistic coupled-cluster method
journal, May 1996
- Eliav, Ephraim; Kaldor, Uzi; Ishikawa, Yasuyuki
- Physical Review A, Vol. 53, Issue 5
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Finite size errors in quantum many-body simulations of extended systems
text, January 1998
- Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J.
- arXiv
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Refinement of atomic positions in bixbyite oxides using perturbed angular correlation spectroscopy
journal, April 1993
- Bartos, A.; Lieb, K. P.; Uhrmacher, M.
- Acta Crystallographica Section B Structural Science, Vol. 49, Issue 2
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
journal, February 2016
- Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.
- Physical Review B, Vol. 93, Issue 7
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
journal, October 2008
- Burkatzki, M.; Filippi, Claudia; Dolg, M.
- The Journal of Chemical Physics, Vol. 129, Issue 16
Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo
text, January 2013
- Shulenburger, Luke; Desjarlais, M. P.; Mattsson, T. R.
- arXiv
Changes of the crystal structure and the lattice parameter of SrO at high pressure
journal, December 1973
- Liu, Lin-gun; Bassett, William A.
- Journal of Geophysical Research, Vol. 78, Issue 35
Band gaps and electronic structure of alkaline-earth and post-transition-metal oxides
journal, June 2010
- McLeod, J. A.; Wilks, R. G.; Skorikov, N. A.
- Physical Review B, Vol. 81, Issue 24
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
journal, June 2014
- Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
High-Pressure Structural Transitions of Sc 2 O 3 by X-ray Diffraction, Raman Spectra, and Ab Initio Calculations
journal, September 2009
- Liu, Dan; Lei, Weiwei; Li, Yinwei
- Inorganic Chemistry, Vol. 48, Issue 17
Beyond the locality approximation in the standard diffusion Monte Carlo method
journal, October 2006
- Casula, Michele
- Physical Review B, Vol. 74, Issue 16
Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
text, January 2015
- Root, Seth; Shulenburger, Luke; Lemke, Raymond W.
- arXiv
Works referencing / citing this record:
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
journal, June 2017
- Krogel, Jaron T.; Kent, P. R. C.
- The Journal of Chemical Physics, Vol. 146, Issue 24
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
journal, December 2017
- Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan
- Physical Review Materials, Vol. 1, Issue 7
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo
journal, July 2017
- Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.
- The Journal of Chemical Physics, Vol. 147, Issue 2
Discovering correlated fermions using quantum Monte Carlo
journal, August 2016
- Wagner, Lucas K.; Ceperley, David M.
- Reports on Progress in Physics, Vol. 79, Issue 9
Quantum vortex melting and superconductor insulator transition in a 2D Josephson junction array in a perpendicular magnetic field via diffusion Monte Carlo
journal, August 2018
- Karki, Pragalv; Loh, Yen Lee
- Journal of Physics: Condensed Matter, Vol. 30, Issue 38
Investigation of the Substituting Effect of Chromium on the Electronic Structures and the Half-Metallic Ferromagnetic Properties of BaO
journal, September 2018
- Lakhdari, Habiba; Doumi, Bendouma; Mokaddem, Allel
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 6
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene
journal, June 2018
- Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu
- The Journal of Chemical Physics, Vol. 148, Issue 21
Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo
journal, November 2016
- Luo, Ye; Benali, Anouar; Shulenburger, Luke
- New Journal of Physics, Vol. 18, Issue 11
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response
journal, January 2020
- Jana, Subrata; Patra, Abhilash; Constantin, Lucian A.
- The Journal of Chemical Physics, Vol. 152, Issue 4
Structural, electronic, and magnetic properties of bulk and epitaxial through diffusion Monte Carlo
journal, December 2019
- Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi
- Physical Review Materials, Vol. 3, Issue 12
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
text, January 2017
- Krogel, Jaron T.; Kent, Paul R. C.
- arXiv
Efficient ab initio quantum mechanical simulations of structural stability and vibrational properties of bulk, monolayer and ( n ,0) nanotubes: Yttrium sesquioxide Y 2 O 3
journal, November 2019
- Larbi, Tarek; El‐Kelany, Khaled E.; Doll, Klaus
- Journal of Raman Spectroscopy, Vol. 51, Issue 2