New generation of effective core potentials from correlated calculations: 2nd row elements

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; Wang, Guangming; Shulenburger, Luke; Mitas, Lubos

doi:10.1063/1.5038135

Title: New generation of effective core potentials from correlated calculations: 2nd row elements

Abstract

Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs are based on reproducing excitation energies for a subset of valence states, i.e., achieving a near-isospectrality between the original and pseudo Hamiltonians. Additionally, binding curves of dimer molecules have been used for refinement and overall improvement of transferability over a range of bond lengths. Here we apply similar ideas to the second row elements and study several aspects of the constructions in order to find the optimal (or nearly-optimal) solutions within the chosen ECP forms with 3s, 3p valence space (Ne-core). New constructions exhibit accurate low-lying atomic excitations and equilibrium molecular bonds (on average within ≈ 0.03 eV and 3 mA), however, the errors for A1 and Si oxide molecules at short bond lengths are notably larger for both ours and existing ECPs. Assuming this limitation, our ccECPs show a systematic balance between the criteria of atomic spectra accuracy and transferability for molecular bonds. Finally, in order to provide another option with much higher uniform accuracy, we also construct He-core ECPs for the whole row with typicalmore »« less

Authors:

Bennett, Michael Chandler ^[1]; Melton, Cody A. ^[1]; Annaberdiyev, Abdulgani ^[2]; Wang, Guangming ^[2]; Shulenburger, Luke ^[3]; Mitas, Lubos ^[2]

North Carolina State Univ., Raleigh, NC (United States). Department of Physics; Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
North Carolina State Univ., Raleigh, NC (United States). Department of Physics
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Fri Sep 14 00:00:00 EDT 2018

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1441470

Alternate Identifier(s):: OSTI ID: 1470794

Report Number(s):: SAND-2018-4735J
Journal ID: ISSN 0021-9606; 662779; TRN: US1900963

Grant/Contract Number:: AC04-94AL85000; NA0003525

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 10; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Bennett, Michael Chandler, Melton, Cody A., Annaberdiyev, Abdulgani, Wang, Guangming, Shulenburger, Luke, and Mitas, Lubos. New generation of effective core potentials from correlated calculations: 2nd row elements.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5038135.

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                    Bennett, Michael Chandler, Melton, Cody A., Annaberdiyev, Abdulgani, Wang, Guangming, Shulenburger, Luke, & Mitas, Lubos. New generation of effective core potentials from correlated calculations: 2nd row elements.  United States.  https://doi.org/10.1063/1.5038135

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                    Bennett, Michael Chandler, Melton, Cody A., Annaberdiyev, Abdulgani, Wang, Guangming, Shulenburger, Luke, and Mitas, Lubos. Fri .  
"New generation of effective core potentials from correlated calculations: 2nd row elements".  United States.  https://doi.org/10.1063/1.5038135.  https://www.osti.gov/servlets/purl/1441470.

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@article{osti_1441470,

  title        = {New generation of effective core potentials from correlated calculations: 2nd row elements},

  author       = {Bennett, Michael Chandler and Melton, Cody A. and Annaberdiyev, Abdulgani and Wang, Guangming and Shulenburger, Luke and Mitas, Lubos},

  abstractNote = {Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs are based on reproducing excitation energies for a subset of valence states, i.e., achieving a near-isospectrality between the original and pseudo Hamiltonians. Additionally, binding curves of dimer molecules have been used for refinement and overall improvement of transferability over a range of bond lengths. Here we apply similar ideas to the second row elements and study several aspects of the constructions in order to find the optimal (or nearly-optimal) solutions within the chosen ECP forms with 3s, 3p valence space (Ne-core). New constructions exhibit accurate low-lying atomic excitations and equilibrium molecular bonds (on average within ≈ 0.03 eV and 3 mA), however, the errors for A1 and Si oxide molecules at short bond lengths are notably larger for both ours and existing ECPs. Assuming this limitation, our ccECPs show a systematic balance between the criteria of atomic spectra accuracy and transferability for molecular bonds. Finally, in order to provide another option with much higher uniform accuracy, we also construct He-core ECPs for the whole row with typical discrepancies of ≈ 0.01 eV or smaller.},

  doi          = {10.1063/1.5038135},

  journal      = {Journal of Chemical Physics},

  number       = 10,

  volume       = 149,

  place        = {United States},

  year         = {Fri Sep 14 00:00:00 EDT 2018},

  month        = {Fri Sep 14 00:00:00 EDT 2018}

}

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Title: New generation of effective core potentials from correlated calculations: 2nd row elements

Abstract

Citation Formats

Pseudopotential methods in condensed matter applications journal, April 1989

All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability journal, June 2003

A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn journal, November 1990

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar journal, May 2001

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar journal, May 2001

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids journal, March 2016

Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms journal, April 1984

Ground‐state properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentials journal, April 1984

Molpro: a general-purpose quantum chemistry program package: Molpro journal, July 2011

Erratum: Pseudopotentials that work: From H to Pu journal, February 1984

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms journal, December 1984

Core-valence partitioning and quasiparticle pseudopotentials journal, August 1991

Core-valence partitioning and quasiparticle pseudopotentials journal, August 1991

Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg journal, May 2005

Norm-Conserving Pseudopotentials journal, November 1979

Shape and energy consistent pseudopotentials for correlated electron systems journal, May 2017

Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3 journal, July 2014

Valence correlation energies from pseudopotential calculations journal, February 1996

Pseudopotentials that work: From H to Pu journal, October 1982

Binding Energies in Atomic Negative Ions: III journal, November 1999

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations journal, March 2013

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Pseudopotentials for correlated electron systems journal, July 2013

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal, June 2007

Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal, June 2007

Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements journal, January 1987

Relativistic Pseudopotentials: Their Development and Scope of Applications journal, September 2011

Noncovalent Interactions by Quantum Monte Carlo journal, April 2016

Quantum Monte Carlo applied to solids text, January 2013

Reproducibility in density functional theory calculations of solids journal, March 2016

Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar journal, March 1985

Efficacious Form for Model Pseudopotentials journal, May 1982

Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca$_2$CuO$_3$ text, January 2014

Correlated electron pseudopotentials for 3d-transition metals journal, February 2015

Accuracy and limitations of the pseudopotential method: II. First-row molecules journal, March 1977

Improved a b i n i t i o effective core potentials for molecular calculations journal, December 1979

Separable Dual Space Gaussian Pseudo-potentials text, January 1995

Binding Energies in Atomic Negative Ions: III journal, November 1999

A new generation of effective core potentials for correlated calculations journal, December 2017

Quantum Monte Carlo applied to solids journal, December 2013

Nonlinear ionic pseudopotentials in spin-density-functional calculations journal, August 1982

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order journal, January 2004

A new technique for inconsistent QP problems in the SQP method journal, October 1998

A new technique for inconsistent QP problems in the SQP method journal, October 1998

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal, January 1985

Many-body core-valence partitioning journal, June 1993

Applications of quantum Monte Carlo methods in condensed systems text, January 2010

Noncovalent Interactions by Quantum Monte Carlo journal, April 2016

Optimized norm-conserving Vanderbilt pseudopotentials journal, August 2013

Discovering correlated fermions using quantum Monte Carlo journal, August 2016

Applications of quantum Monte Carlo methods in condensed systems journal, January 2011

Separable Dual Space Gaussian Pseudo-potentials text, January 1995

An SQP method for general nonlinear programs using only equality constrained subproblems journal, August 1998

Exact decoupling of the Dirac Hamiltonian. I. General theory journal, August 2004

An analysis of core effects on shape-consistent pseudopotentials journal, November 2004

Towards an exact description of electronic wavefunctions in real solids journal, December 2012

Valence correlation energies from pseudopotential calculations journal, February 1996

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar journal, December 2015

Optimization algorithm for the generation of ONCV pseudopotentials journal, November 2015

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo journal, June 2017

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals journal, October 2013

Generation of pseudopotentials from correlated wave functions journal, June 1994

Discovering correlated fermions using quantum Monte Carlo text, January 2016

Quantum Monte Carlo simulations of solids journal, January 2001

Continuum variational and diffusion quantum Monte Carlo calculations journal, December 2009

On the accuracy of averaged relativistic shape-consistent pseudopotentials journal, October 1998

Separable dual-space Gaussian pseudopotentials journal, July 1996

Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities journal, December 2019

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions journal, October 2019

New generation of effective core potentials from correlated calculations: 3d transition metal series text, January 2018

A new generation of effective core potentials from correlated calculations: 3d transition metal series journal, October 2018

Pseudopotential methods in condensed matter applications
journal, April 1989

All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability
journal, June 2003

A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn
journal, November 1990

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
journal, May 2001

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
journal, May 2001

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids
journal, March 2016

Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms
journal, April 1984

Ground‐state properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentials
journal, April 1984

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

Erratum: Pseudopotentials that work: From H to Pu
journal, February 1984

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984

Core-valence partitioning and quasiparticle pseudopotentials
journal, August 1991

Core-valence partitioning and quasiparticle pseudopotentials
journal, August 1991

Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
journal, May 2005

Norm-Conserving Pseudopotentials
journal, November 1979

Shape and energy consistent pseudopotentials for correlated electron systems
journal, May 2017

Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of ${Ca}_{2} {CuO}_{3}$
journal, July 2014

Valence correlation energies from pseudopotential calculations
journal, February 1996

Pseudopotentials that work: From H to Pu
journal, October 1982

Binding Energies in Atomic Negative Ions: III
journal, November 1999

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
journal, March 2013

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Pseudopotentials for correlated electron systems
journal, July 2013

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007

Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007

Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987

Relativistic Pseudopotentials: Their Development and Scope of Applications
journal, September 2011

Noncovalent Interactions by Quantum Monte Carlo
journal, April 2016

Quantum Monte Carlo applied to solids
text, January 2013

Reproducibility in density functional theory calculations of solids
journal, March 2016

Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar
journal, March 1985

Efficacious Form for Model Pseudopotentials
journal, May 1982

Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca$_2$CuO$_3$
text, January 2014

Correlated electron pseudopotentials for 3d-transition metals
journal, February 2015

Accuracy and limitations of the pseudopotential method: II. First-row molecules
journal, March 1977

Improved a b i n i t i o effective core potentials for molecular calculations
journal, December 1979

Separable Dual Space Gaussian Pseudo-potentials
text, January 1995

Binding Energies in Atomic Negative Ions: III
journal, November 1999

A new generation of effective core potentials for correlated calculations
journal, December 2017

Quantum Monte Carlo applied to solids
journal, December 2013

Nonlinear ionic pseudopotentials in spin-density-functional calculations
journal, August 1982

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004

A new technique for inconsistent QP problems in the SQP method
journal, October 1998

A new technique for inconsistent QP problems in the SQP method
journal, October 1998

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

Many-body core-valence partitioning
journal, June 1993

Applications of quantum Monte Carlo methods in condensed systems
text, January 2010

Noncovalent Interactions by Quantum Monte Carlo
journal, April 2016

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Discovering correlated fermions using quantum Monte Carlo
journal, August 2016

Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011

Separable Dual Space Gaussian Pseudo-potentials
text, January 1995

An SQP method for general nonlinear programs using only equality constrained subproblems
journal, August 1998

Exact decoupling of the Dirac Hamiltonian. I. General theory
journal, August 2004

An analysis of core effects on shape-consistent pseudopotentials
journal, November 2004

Towards an exact description of electronic wavefunctions in real solids
journal, December 2012

Valence correlation energies from pseudopotential calculations
journal, February 1996

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar
journal, December 2015

Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
journal, June 2017

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
journal, October 2013

Generation of pseudopotentials from correlated wave functions
journal, June 1994

Discovering correlated fermions using quantum Monte Carlo
text, January 2016

Quantum Monte Carlo simulations of solids
journal, January 2001

Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009

On the accuracy of averaged relativistic shape-consistent pseudopotentials
journal, October 1998

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities
journal, December 2019

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
journal, October 2019

New generation of effective core potentials from correlated calculations: 3d transition metal series
text, January 2018

A new generation of effective core potentials from correlated calculations: 3d transition metal series
journal, October 2018