Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

Krogel, Jaron T.; Santana Palacio, Juan A.; Reboredo, Fernando A.

doi:10.1103/PhysRevB.93.075143

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

Journal Article · Sun Feb 21 23:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.075143· OSTI ID:1240526

Krogel, Jaron T. ^[1]; Santana Palacio, Juan A. ^[1]; Reboredo, Fernando A. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentials to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1240526

Alternate ID(s):: OSTI ID: 1238706

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 7 Vol. 93; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (105)

Transition Metal Oxides Using Quantum Monte Carlo Wagner, Lucas K. ChemInform, Vol. 38, Issue 46 https://doi.org/10.1002/chin.200746220	journal	November 2007
The Electronic Spectrum of Gaseous CoO in the Visible Region Barnes, M.; Clouthier, D. J.; Hajigeorgiou, P. G. Journal of Molecular Spectroscopy, Vol. 186, Issue 2 https://doi.org/10.1006/jmsp.1997.7456	journal	December 1997
Isotope Shifts in the TiO B–X (1–0) Band Amiot, C.; Luc, P.; Vetter, R. Journal of Molecular Spectroscopy, Vol. 214, Issue 2 https://doi.org/10.1006/jmsp.2002.8592	journal	August 2002
Molecular Spectra and Molecular Structure Huber, K. P.; Herzberg, G. https://doi.org/10.1007/978-1-4757-0961-2	book	January 1979
Theoretical study of the first transition row oxides and sulfides Bauschlicher, Charles W.; Maitre, Phillippe Theoretica Chimica Acta, Vol. 90, Issue 2-3 https://doi.org/10.1007/BF01113847	journal	January 1995
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems Fock, V. Zeitschrift f�r Physik, Vol. 61, Issue 1-2 https://doi.org/10.1007/BF01340294	journal	January 1930
Das Bandenspektrum des Manganoxyds SenGupta, A. K. Zeitschrift f�r Physik, Vol. 91, Issue 7-8 https://doi.org/10.1007/BF01340827	journal	July 1934
Theoretical study of the first transition row oxides and sulfides Bauschlicher, Charles W.; Maitre, Phillippe Theoretica Chimica Acta, Vol. 90, Issue 2 https://doi.org/10.1007/s002140050068	journal	January 1995
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Bartlett, Rodney J.; Watts, J. D.; Kucharski, S. A. Chemical Physics Letters, Vol. 165, Issue 6 https://doi.org/10.1016/0009-2614(90)87031-L	journal	February 1990
The millimeter-wave spectrum of FeO in its X5Δi state (v = 0): a study of all five spin components Allen, M. D.; Ziurys, L. M.; Brown, J. M. Chemical Physics Letters, Vol. 257, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00521-0	journal	July 1996
Monte-Carlo solution of Schrödinger's equation Grimm, R. C.; Storer, R. G. Journal of Computational Physics, Vol. 7, Issue 1 https://doi.org/10.1016/0021-9991(71)90054-4	journal	February 1971
Fourier transform infrared emission spectroscopy of a new A3Πi-X3Σ− system of NiO Ram, R. S.; Bernath, P. F. Journal of Molecular Spectroscopy, Vol. 155, Issue 2 https://doi.org/10.1016/0022-2852(92)90520-X	journal	October 1992
Ionization potentials of atoms and ions from hydrogen to zinc: W Lotz,J Opt Soc Amer, 57 (7), 1967, 873–878. [abstract] No authors listed Vacuum, Vol. 17, Issue 12, p. 672 https://doi.org/10.1016/0042-207x(67)91134-7	journal	December 1967
Reactions of ground state Cr+ with C2H6, C2H4, cyclo-C3H6, and cyclo-C2H4O: bond energies for CrCH+n (n = 1–3) Georgiadis, R.; Armentrout, P. B. International Journal of Mass Spectrometry and Ion Processes, Vol. 89, Issue 2-3 https://doi.org/10.1016/0168-1176(89)83062-9	journal	January 1989
Single collision chemiluminescence studies of scandium and yttrium oxidation with O2, NO2, N2O and O3 Chalek, Carl L.; Gole, James L. Chemical Physics, Vol. 19, Issue 1 https://doi.org/10.1016/0301-0104(77)80007-4	journal	January 1977
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules Wagner, Lucas; Mitas, Lubos Chemical Physics Letters, Vol. 370, Issue 3-4 https://doi.org/10.1016/S0009-2614(03)00128-3	journal	March 2003
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/S0009-2614(89)87395-6	journal	May 1989
Accurate pseudopotential description of the GW bandstructure of ZnO Dixit, H.; Saniz, R.; Lamoen, D. Computer Physics Communications, Vol. 182, Issue 9 https://doi.org/10.1016/j.cpc.2011.02.001	journal	September 2011
Nexus: A modular workflow management system for quantum simulation codes Krogel, Jaron T. Computer Physics Communications, Vol. 198 https://doi.org/10.1016/j.cpc.2015.08.012	journal	January 2016
The pure rotational spectrum of CoO(X4Δi): Identifying the high-spin components McLamarrah, S. K.; Sheridan, P. M.; Ziurys, L. M. Chemical Physics Letters, Vol. 414, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.07.106	journal	October 2005
Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms Buendía, E.; Gálvez, F. J.; Maldonado, P. Chemical Physics Letters, Vol. 559 https://doi.org/10.1016/j.cplett.2012.12.055	journal	February 2013
The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states Zack, L. N.; Pulliam, R. L.; Ziurys, L. M. Journal of Molecular Spectroscopy, Vol. 256, Issue 2 https://doi.org/10.1016/j.jms.2009.04.001	journal	August 2009
High temperature mass spectrometric studies of the bond energies of gas-phase zinc oxide, nickel oxide, and copper(II) oxide Watson, Lyn R.; Thiem, Terry L.; Dressler, Rainer A. The Journal of Physical Chemistry, Vol. 97, Issue 21 https://doi.org/10.1021/j100123a020	journal	May 1993
Electronic Structure of Vanadium Oxide. Neutral and Charged Species, VO ^0,± Miliordos, Evangelos; Mavridis, Aristides The Journal of Physical Chemistry A, Vol. 111, Issue 10 https://doi.org/10.1021/jp067451b	journal	March 2007
Electronic Structure and Bonding of Cobalt Monoxide, CoO, and Its Ions CoO ⁺ and CoO ^– : An Ab Initio Study Sakellaris, Constantine N.; Mavridis, Aristides The Journal of Physical Chemistry A, Vol. 116, Issue 25 https://doi.org/10.1021/jp303906s	journal	May 2012
Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO ^0,± , TiO ^0,± , CrO ^0,± , and MnO ^0,± ^† Miliordos, Evangelos; Mavridis, Aristides The Journal of Physical Chemistry A, Vol. 114, Issue 33 https://doi.org/10.1021/jp910218u	journal	August 2010
Reactions of Laser-Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni ₂ O ₂ , and Ni ₂ O ₃ , Superoxide NiOO, Peroxide Ni(O ₂ ), and Higher Complexes in Solid Argon Citra, Angelo; Chertihin, George V.; Andrews, Lester The Journal of Physical Chemistry A, Vol. 101, Issue 17 https://doi.org/10.1021/jp970019x	journal	April 1997
Molecular Spectra and Molecular Structure Garner, W. E.; Lennard-Jones, J. E. Nature, Vol. 124, Issue 3128 https://doi.org/10.1038/124584a0	journal	October 1929
Molecular Spectra and Molecular Structure Garner, W. E.; Lennard-Jones, J. E. Nature, Vol. 124, Issue 3133 https://doi.org/10.1038/124762b0	journal	November 1929
Experimental and theoretical study on the reaction Sc + NO → ScO + NPresented at the XIX International Symposium on Molecular Beams, Rome, 3–8 June, 2001. Jeung, Gwang-Hi; Luc, Paul; Vetter, Raymond Physical Chemistry Chemical Physics, Vol. 4, Issue 4 https://doi.org/10.1039/b107190d	journal	January 2002
The Sc+NO→ScO+N reaction: Rotational state distribution in ScOX 2Σ+(v″=0) Luc, P.; Vetter, R. The Journal of Chemical Physics, Vol. 115, Issue 24 https://doi.org/10.1063/1.1421072	journal	December 2001
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Iron monoxide photodissociation Chestakov, D. A.; Parker, D. H.; Baklanov, A. V. The Journal of Chemical Physics, Vol. 122, Issue 8 https://doi.org/10.1063/1.1844271	journal	February 2005
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 122, Issue 17 https://doi.org/10.1063/1.1888569	journal	May 2005
A comprehensive review of ZnO materials and devices Özgür, Ü.; Alivov, Ya. I.; Liu, C. Journal of Applied Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.1992666	journal	August 2005
Guided ion-beam studies of the reactions of Con+ (n=2–20) with O2: Cobalt cluster-oxide and -dioxide bond energies Liu, Fuyi; Li, Feng-Xia; Armentrout, P. B. The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1998836	journal	August 2005
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods Balabanov, Nikolai B.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.2335444	journal	August 2006
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo Wagner, Lucas K.; Mitas, Lubos The Journal of Chemical Physics, Vol. 126, Issue 3 https://doi.org/10.1063/1.2428294	journal	January 2007
Energy-consistent pseudopotentials for quantum Monte Carlo calculations Burkatzki, M.; Filippi, C.; Dolg, M. The Journal of Chemical Physics, Vol. 126, Issue 23 https://doi.org/10.1063/1.2741534	journal	June 2007
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations Burkatzki, M.; Filippi, Claudia; Dolg, M. The Journal of Chemical Physics, Vol. 129, Issue 16 https://doi.org/10.1063/1.2987872	journal	October 2008
The Spectrum of Molecular Oxygen Krupenie, Paul H. Journal of Physical and Chemical Reference Data, Vol. 1, Issue 2 https://doi.org/10.1063/1.3253101	journal	April 1972
First principles study of the ground and excited states of FeO, FeO ⁺ , and FeO ⁻ Sakellaris, Constantine N.; Miliordos, Evangelos; Mavridis, Aristides The Journal of Chemical Physics, Vol. 134, Issue 23 https://doi.org/10.1063/1.3598529	journal	June 2011
A random‐walk simulation of the Schrödinger equation: H ⁺ ₃ Anderson, James B. The Journal of Chemical Physics, Vol. 63, Issue 4 https://doi.org/10.1063/1.431514	journal	August 1975
Quantum chemistry by random walk. H ² P , H ⁺ ₃ D _{3 h} ¹ A ′ ₁ , H ₂ ³ Σ ⁺ _u , H ₄ ¹ Σ ⁺ _g , Be ¹ S Anderson, James B. The Journal of Chemical Physics, Vol. 65, Issue 10 https://doi.org/10.1063/1.432868	journal	November 1976
Laser fluorescence detection of nascent product state distributions in reactions of Sc and Y with O2, NO, and SO2 Liu, K.; Parson, J. M. The Journal of Chemical Physics, Vol. 67, Issue 5 https://doi.org/10.1063/1.435138	journal	January 1977
Thermochemical properties of the gaseous molecules VO, VO ₂ , and V ₂ O ₄ Balducci, G.; Gigli, G.; Guido, M. The Journal of Chemical Physics, Vol. 79, Issue 11 https://doi.org/10.1063/1.445682	journal	December 1983
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310 https://doi.org/10.1063/1.448975	journal	January 1985
A b i n i t i o relativistic effective potentials with spin‐orbit operators. II. K through Kr Hurley, M. M.; Pacios, Luis Fernandez; Christiansen, P. A. The Journal of Chemical Physics, Vol. 84, Issue 12 https://doi.org/10.1063/1.450689	journal	June 1986
Reaction of Sc ⁺ , Ti ⁺ , and V ⁺ with CO. MC ⁺ and MO ⁺ bond energies Clemmer, D. E.; Elkind, J. L.; Aristov, N. The Journal of Chemical Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.460844	journal	September 1991
Nonlocal pseudopotentials and diffusion Monte Carlo Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M. The Journal of Chemical Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.460849	journal	September 1991
Reaction of Zn ⁺ with NO ₂ . The gas‐phase thermochemistry of ZnO Clemmer, D. E.; Dalleska, N. F.; Armentrout, P. B. The Journal of Chemical Physics, Vol. 95, Issue 10 https://doi.org/10.1063/1.461403	journal	November 1991
Coupled cluster theory for high spin, open shell reference wave functions Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim The Journal of Chemical Physics, Vol. 99, Issue 7 https://doi.org/10.1063/1.465990	journal	October 1993
Mass selected anion-zero kinetic energy photoelectron spectroscopy (anion-ZEKE): Ground and low excited states of FeO Drechsler, G.; Boesl, U.; Bä\Smann, C. The Journal of Chemical Physics, Vol. 107, Issue 7 https://doi.org/10.1063/1.474622	journal	August 1997
A comparison of ZnO and ZnO− Bauschlicher, Charles W.; Partridge, Harry The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477506	journal	November 1998
Ionization potentials and bond energies of TiO, ZrO, NbO and MoO Loock, Hans-Peter; Simard, Benoit; Wallin, Sara The Journal of Chemical Physics, Vol. 109, Issue 20 https://doi.org/10.1063/1.477568	journal	November 1998
First principles exploration of NiO and its ions NiO ⁺ and NiO ⁻ Sakellaris, Constantine N.; Mavridis, Aristides The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789416	journal	February 2013
Correlated electron pseudopotentials for 3d-transition metals Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907589	journal	February 2015
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4919242	journal	April 2015
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A. The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934262	journal	October 2015
The A \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage[OT2,OT1]{fontenc} \newcommand\cyr{ \renewcommand\rmdefault{wncyr} \renewcommand\sfdefault{wncyss} \renewcommand\encodingdefault{OT2} \normalfont \selectfont} \DeclareTextFontCommand{\textcyr}{\cyr} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} \landscape $^{3}\Phi $ \end{document} – X \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage[OT2,OT1]{fontenc} \newcommand\cyr{ \renewcommand\rmdefault{wncyr} \renewcommand\sfdefault{wncyss} \renewcommand\encodingdefault{OT2} \normalfont \selectfont} \DeclareTextFontCommand{\textcyr}{\cyr} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} \landscape $^{3}\Delta $ \end{document} System (γ Bands) of TiO: Laboratory and Sunspot Measurements Ram, R. S.; Bernath, P. F.; Dulick, M. The Astrophysical Journal Supplement Series, Vol. 122, Issue 1 https://doi.org/10.1086/313212	journal	May 1999
Rotational Rest Frequencies for CrO ( X ⁵ Π _r ) and CrN ( X ⁴ Σ ⁻ ) Sheridan, P. M.; Brewster, M. A.; Ziurys, L. M. The Astrophysical Journal, Vol. 576, Issue 2 https://doi.org/10.1086/341813	journal	September 2002
Transition metal oxides using quantum Monte Carlo Wagner, Lucas K. Journal of Physics: Condensed Matter, Vol. 19, Issue 34 https://doi.org/10.1088/0953-8984/19/34/343201	journal	July 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
The quasiparticle band structure of zincblende and rocksalt ZnO Dixit, H.; Saniz, R.; Lamoen, D. Journal of Physics: Condensed Matter, Vol. 22, Issue 12 https://doi.org/10.1088/0953-8984/22/12/125505	journal	March 2010
Hybrid algorithms in quantum Monte Carlo Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy Journal of Physics: Conference Series, Vol. 402 https://doi.org/10.1088/1742-6596/402/1/012008	journal	December 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Ground State of Liquid He 4 McMillan, W. L. Physical Review, Vol. 138, Issue 2A https://doi.org/10.1103/PhysRev.138.A442	journal	April 1965
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Many-Body Problem with Strong Forces Jastrow, Robert Physical Review, Vol. 98, Issue 5 https://doi.org/10.1103/PhysRev.98.1479	journal	June 1955
Quantum Monte Carlo calculation of the Fe atom Mitáš, Luboš Physical Review A, Vol. 49, Issue 6 https://doi.org/10.1103/PhysRevA.49.4411	journal	June 1994
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Optimized pseudopotentials Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.1227	journal	January 1990
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Pseudopotentials for correlated-electron calculations Lee, Y.; Kent, P. R. C.; Towler, M. D. Physical Review B, Vol. 62, Issue 20 https://doi.org/10.1103/PhysRevB.62.13347	journal	November 2000
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter Alfè, D.; Gillan, M. J. Physical Review B, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevB.70.161101	journal	October 2004
Beyond the locality approximation in the standard diffusion Monte Carlo method Casula, Michele Physical Review B, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevB.74.161102	journal	October 2006
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations Dewaele, Agnès; Torrent, Marc; Loubeyre, Paul Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104102	journal	September 2008
Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals Kolorenč, Jindřich; Hu, Shuming; Mitas, Lubos Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115108	journal	September 2010
Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo Tipton, William W.; Drummond, Neil D.; Hennig, Richard G. Physical Review B, Vol. 90, Issue 12 https://doi.org/10.1103/PhysRevB.90.125110	journal	September 2014
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations Wagner, Lucas K.; Abbamonte, Peter Physical Review B, Vol. 90, Issue 12 https://doi.org/10.1103/PhysRevB.90.125129	journal	September 2014
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure Kolorenč, Jindřich; Mitas, Lubos Physical Review Letters, Vol. 101, Issue 18 https://doi.org/10.1103/PhysRevLett.101.185502	journal	October 2008
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Damped-Core Quantum Monte Carlo Method: Effective Treatment for Large- Z Systems Hammond, Brian L.; Reynolds, Peter J.; Lester, William A. Physical Review Letters, Vol. 61, Issue 20 https://doi.org/10.1103/PhysRevLett.61.2312	journal	November 1988
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia Physical Review Letters, Vol. 98, Issue 11 https://doi.org/10.1103/PhysRevLett.98.110201	journal	March 2007
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3 Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031003	journal	July 2014
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Electrodynamics of correlated electron materials Basov, D. N.; Averitt, Richard D.; van der Marel, Dirk Reviews of Modern Physics, Vol. 83, Issue 2 https://doi.org/10.1103/RevModPhys.83.471	journal	June 2011
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO Albertsson, J.; Abrahams, S. C.; Kvick, Å ;. Acta Crystallographica Section B Structural Science, Vol. 45, Issue 1 https://doi.org/10.1107/S0108768188010109	journal	February 1989
The anisotropy of the thermal expansion of α-titanium Pawar, R. R.; Deshpande, V. T. Acta Crystallographica Section A, Vol. 24, Issue 2 https://doi.org/10.1107/S0567739468000525	journal	March 1968
The Jackknife, the Bootstrap and Other Resampling Plans Efron, Bradley CBMS-NSF Regional Conference Series in Applied Mathematics https://doi.org/10.1137/1.9781611970319	book	January 1982
Laser-induced fluorescence and discharge emission spectra of CrO. Rotational analysis of the A ⁵ Π– X ⁵ Π transition Hocking, W. H.; Merer, A. J.; Milton, D. J. Canadian Journal of Physics, Vol. 58, Issue 4 https://doi.org/10.1139/p80-073	journal	April 1980
Rotational and hyperfine structure in the A ⁶ Σ ⁺ – X ⁶ Σ ⁺ electronic transition of MnO Gordon, R. M.; Merer, A. J. Canadian Journal of Physics, Vol. 58, Issue 5 https://doi.org/10.1139/p80-088	journal	May 1980
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms Stevens, Walter J.; Krauss, Morris; Basch, Harold Canadian Journal of Chemistry, Vol. 70, Issue 2 https://doi.org/10.1139/v92-085	journal	February 1992
THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO Needs, R. J.; Towler, M. D. Proceedings of the 11th International Conference, Recent Progress in Many-Body Theories https://doi.org/10.1142/9789812777843_0049	conference	November 2011
THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO Needs, R. J.; Towler, M. D. International Journal of Modern Physics B, Vol. 17, Issue 28 https://doi.org/10.1142/S0217979203020533	journal	November 2003
Spectroscopy of the Diatomic 3d Transition Metal Oxides Merer, A. J. Annual Review of Physical Chemistry, Vol. 40, Issue 1 https://doi.org/10.1146/annurev.pc.40.100189.002203	journal	October 1989
Ionization Potentials of Atoms and Ions from Hydrogen to Zinc* Lotz, Wolfgang Journal of the Optical Society of America, Vol. 57, Issue 7 https://doi.org/10.1364/JOSA.57.000873	journal	January 1967
Quantum Monte Carlo Studies of Transition Metal Oxides Mitas, L.; Kolorenc, J. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.7	journal	January 2010
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca$_2$CuO$_3$ Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim arXiv https://doi.org/10.48550/arxiv.1402.5561	text	January 2014
Correlated Electron Pseudopotentials for 3d-Transition Metals Trail, John; Needs, Richard arXiv https://doi.org/10.48550/arxiv.1502.01200	text	January 2015
An efficient localized basis set for quantum Monte Carlo calculations on condensed matter Alfè, D.; Gillan, M. J. arXiv https://doi.org/10.48550/arxiv.cond-mat/0407037	text	January 2004
Alleviation of the Fermion-sign problem by optimization of many-body wave functions Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia arXiv https://doi.org/10.48550/arxiv.cond-mat/0611094	text	January 2006

Cited By (16)

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti ₄ O ₇ Magnéli phase Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T. Physical Chemistry Chemical Physics, Vol. 18, Issue 27 https://doi.org/10.1039/c6cp02067d	journal	January 2016
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947569	journal	May 2016
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A. The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991414	journal	July 2017
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu The Journal of Chemical Physics, Vol. 148, Issue 21 https://doi.org/10.1063/1.5026120	journal	June 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5037094	journal	August 2018
A new generation of effective core potentials from correlated calculations: 3d transition metal series Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A. The Journal of Chemical Physics, Vol. 149, Issue 13 https://doi.org/10.1063/1.5040472	journal	October 2018
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5119729	journal	October 2019
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response Jana, Subrata; Patra, Abhilash; Constantin, Lucian A. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5131530	journal	January 2020
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648x/aab9c3	journal	April 2018
Phase stability of TiO ₂ polymorphs from diffusion Quantum Monte Carlo Luo, Ye; Benali, Anouar; Shulenburger, Luke New Journal of Physics, Vol. 18, Issue 11 https://doi.org/10.1088/1367-2630/18/11/113049	journal	November 2016
Local structure of potassium doped nickel oxide: A combined experimental-theoretical study Wrobel, Friederike; Shin, Hyeondeok; Sterbinsky, George E. Physical Review Materials, Vol. 3, Issue 11 https://doi.org/10.1103/physrevmaterials.3.115003	journal	November 2019
Structural, electronic, and magnetic properties of bulk and epitaxial LaCoO 3 through diffusion Monte Carlo Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.124414	journal	December 2019
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1608.06321	text	January 2016
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
New generation of effective core potentials from correlated calculations: 3d transition metal series Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A. arXiv https://doi.org/10.48550/arxiv.1805.06436	text	January 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1805.07406	text	January 2018

Similar Records

Energy-consistent pseudopotentials for quantum Monte Carlo calculations

Journal Article · Thu Jun 21 00:00:00 EDT 2007 · Journal of Chemical Physics · OSTI ID:22304523

Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

Journal Article · Mon Dec 31 23:00:00 EST 2018 · Results in Chemistry · OSTI ID:1529010

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
pseudopotentials
quantum monte carlo

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

Citation Formats

References (105)

Cited By (16)

Similar Records

Related Subjects