Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Wei, Ziyang; Boyn, Jan-Niklas; Martirez, John Mark P.; Carter, Emily A.

doi:10.1021/acs.jctc.5c00488

Title: Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Journal Article · Mon Aug 04 00:00:00 UTC 2025 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.5c00488 · OSTI ID:2586615

Wei, Ziyang ^[1];

^[1];

^[2];

^[3]

Princeton Univ., NJ (United States)
Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)
Princeton Univ., NJ (United States); Applied Materials and Sustainability Sciences; Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V_emb, determined via functional optimization. The optimized effective potential (OEP) process used to optimize V_emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V_emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V_emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H₂ dissociative adsorption on a Cu(111) surface, H₂O adsorption on a Pt(111) surface, and aqueous [Ca²⁺–SO₄^2–] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V_emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V_emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V_emb is much more expensive than subsequent embedded high-level electron correlation calculations.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-09CH11466; SC0023357

OSTI ID:: 2586615

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 16 Vol. 21; ISSN 1549-9626; ISSN 1549-9618

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (106)

Density and Potential Functional Embedding: Theory and Practice Yu, Kuang; Krauter, Caroline M.; Dieterich, Johannes M. Fragmentation: Toward Accurate Calculations on Complex Molecular Systems https://doi.org/10.1002/9781119129271.ch2	book	January 2017
Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities? Daday, Csaba; König, Carolin; Neugebauer, Johannes ChemPhysChem, Vol. 15, Issue 15 https://doi.org/10.1002/cphc.201402459	journal	October 2014
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications Pisani, Cesare; Maschio, Lorenzo; Casassa, Silvia Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.20975	journal	October 2008
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
Individualized configuration selection in CI calculations with subsequent energy extrapolation Buenker, Robert J.; Peyerimhoff, Sigrid D. Theoretica Chimica Acta, Vol. 35, Issue 1 https://doi.org/10.1007/BF02394557	journal	August 1974
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements Peterson, Kirk A.; Puzzarini, Cristina Theoretical Chemistry Accounts, Vol. 114, Issue 4-5 https://doi.org/10.1007/s00214-005-0681-9	journal	August 2005
MP2 energy evaluation by direct methods Head-Gordon, Martin; Pople, John A.; Frisch, Michael J. Chemical Physics Letters, Vol. 153, Issue 6 https://doi.org/10.1016/0009-2614(88)85250-3	journal	December 1988
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) Gdanitz, Robert J.; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 143, Issue 5 https://doi.org/10.1016/0009-2614(88)87388-3	journal	January 1988
On modeling chemisorption processes with metal cluster systems II. Model atomic potentials and site specificity of N atom chemisorption on Pd(111) Sellers, Harrell Chemical Physics Letters, Vol. 178, Issue 4 https://doi.org/10.1016/0009-2614(91)90264-A	journal	March 1991
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Ab initio molecular dynamics for liquid metals Kresse, G. Journal of Non-Crystalline Solids, Vol. 192-193 https://doi.org/10.1016/0022-3093(95)00355-X	journal	December 1995
Constrained reaction coordinate dynamics for the simulation of rare events Carter, E. A.; Ciccotti, Giovanni; Hynes, James T. Chemical Physics Letters, Vol. 156, Issue 5 https://doi.org/10.1016/S0009-2614(89)87314-2	journal	April 1989
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
Basis-set convergence in correlated calculations on Ne, N2, and H2O Halkier, Asger; Helgaker, Trygve; Jørgensen, Poul Chemical Physics Letters, Vol. 286, Issue 3-4 https://doi.org/10.1016/S0009-2614(98)00111-0	journal	April 1998
Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment Govind, N.; Wang, Y. A.; da Silva, A. J. R. Chemical Physics Letters, Vol. 295, Issue 1-2 https://doi.org/10.1016/S0009-2614(98)00939-7	journal	October 1998
Fragment molecular orbital method: an approximate computational method for large molecules Kitaura, Kazuo; Ikeo, Eiji; Asada, Toshio Chemical Physics Letters, Vol. 313, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)00874-X	journal	November 1999
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data Figgen, Detlev; Rauhut, Guntram; Dolg, Michael Chemical Physics, Vol. 311, Issue 1-2 https://doi.org/10.1016/j.chemphys.2004.10.005	journal	April 2005
All-electron embedded correlated wavefunction theory for condensed matter electronic structure Sharifzadeh, Sahar; Huang, Patrick; Carter, Emily A. Chemical Physics Letters, Vol. 470, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.01.072	journal	March 2009
Status and Challenges of Density Functional Theory Verma, Pragya; Truhlar, Donald G. Trends in Chemistry, Vol. 2, Issue 4 https://doi.org/10.1016/j.trechm.2020.02.005	journal	April 2020
Revisiting Competing Paths in Electrochemical CO ₂ Reduction on Copper via Embedded Correlated Wavefunction Theory Zhao, Qing; Carter, Emily A. Journal of Chemical Theory and Computation, Vol. 16, Issue 10 https://doi.org/10.1021/acs.jctc.0c00583	journal	August 2020
On the Correlation Potential in Frozen-Density Embedding Theory Wesolowski, Tomasz A. Journal of Chemical Theory and Computation, Vol. 16, Issue 11 https://doi.org/10.1021/acs.jctc.0c00754	journal	September 2020
Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds Martirez, John Mark P.; Carter, Emily A. Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00285	journal	June 2021
Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions Wen, Xuelan; Boyn, Jan-Niklas; Martirez, John Mark P. Journal of Chemical Theory and Computation, Vol. 20, Issue 14 https://doi.org/10.1021/acs.jctc.4c00558	journal	July 2024
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems Chulhai, Dhabih V.; Goodpaster, Jason D. Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01154	journal	March 2018
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Pham, Hung Q.; Bernales, Varinia; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01248	journal	February 2018
Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO ₂ Cluster from Embedded Multiconfigurational Excited-State Theory Martirez, John Mark P.; Carter, Emily A. The Journal of Physical Chemistry A, Vol. 125, Issue 23 https://doi.org/10.1021/acs.jpca.1c02628	journal	June 2021
Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations Boyn, Jan-Niklas; Carter, Emily A. The Journal of Physical Chemistry B, Vol. 127, Issue 50 https://doi.org/10.1021/acs.jpcb.3c05369	journal	December 2023
Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods Zhao, Qing; Martirez, John Mark P.; Carter, Emily A. The Journal of Physical Chemistry Letters, Vol. 13, Issue 44 https://doi.org/10.1021/acs.jpclett.2c02444	journal	October 2022
Generalized Self-Energy Embedding Theory Lan, Tran Nguyen; Zgid, Dominika The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b00689	journal	May 2017
Plasmon-Driven Ammonia Decomposition on Pd(111): Hole Transfer’s Role in Changing Rate-Limiting Steps Wen, Xuelan; Martirez, John Mark P.; Carter, Emily A. ACS Catalysis, Vol. 14, Issue 12 https://doi.org/10.1021/acscatal.4c01869	journal	June 2024
Direct H₂S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production Lou, Minghe; Bao, Junwei Lucas; Zhou, Linan ACS Energy Letters, Vol. 7, Issue 10 https://doi.org/10.1021/acsenergylett.2c01755	journal	September 2022
Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna–Dual Reactor Complexes Yuan, Lin; Zhou, Jingyi; Zhang, Ming ACS Nano, Vol. 16, Issue 10 https://doi.org/10.1021/acsnano.2c08191	journal	October 2022
Embedded Correlated Wavefunction Schemes: Theory and Applications Libisch, Florian; Huang, Chen; Carter, Emily A. Accounts of Chemical Research, Vol. 47, Issue 9 https://doi.org/10.1021/ar500086h	journal	May 2014
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set Grüneis, Andreas; Booth, George H.; Marsman, Martijn Journal of Chemical Theory and Computation, Vol. 7, Issue 9 https://doi.org/10.1021/ct200263g	journal	August 2011
On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation–Dissipation Theorem of Density-Functional Theory Heßelmann, Andreas; Görling, Andreas Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct4007212	journal	September 2013
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
Revisiting Understanding of Electrochemical CO₂ Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory Zhao, Qing; Martirez, John Mark P.; Carter, Emily A. Journal of the American Chemical Society, Vol. 143, Issue 16 https://doi.org/10.1021/jacs.1c00880	journal	April 2021
Highly Selective Electrochemical Reduction of CO₂ into Methane on Nanotwinned Cu Cai, Jin; Zhao, Qing; Hsu, Wei-You Journal of the American Chemical Society, Vol. 145, Issue 16, p. 9136-9143 https://doi.org/10.1021/jacs.3c00847	journal	April 2023
Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water Martirez, John Mark P.; Carter, Emily A. Journal of the American Chemical Society, Vol. 145, Issue 23 https://doi.org/10.1021/jacs.3c01283	journal	June 2023
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations Boyn, Jan-Niklas; Carter, Emily A. Journal of the American Chemical Society, Vol. 145, Issue 37 https://doi.org/10.1021/jacs.3c06182	journal	September 2023
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method Fedorov, Dmitri G.; Kitaura, Kazuo The Journal of Physical Chemistry A, Vol. 111, Issue 30 https://doi.org/10.1021/jp0716740	journal	August 2007
Local Electronic Structure around a Single Kondo Impurity Huang, Patrick; Carter, Emily A. Nano Letters, Vol. 6, Issue 6 https://doi.org/10.1021/nl0602847	journal	June 2006
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Introduction of n -electron valence states for multireference perturbation theory Angeli, C.; Cimiraglia, R.; Evangelisti, S. The Journal of Chemical Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.1361246	journal	June 2001
The Poisson equation in density fitting for the Kohn-Sham Coulomb problem Manby, F. R.; Knowles, P. J.; Lloyd, A. W. The Journal of Chemical Physics, Vol. 115, Issue 20 https://doi.org/10.1063/1.1414370	journal	November 2001
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states Klüner, Thorsten; Govind, Niranjan; Wang, Yan Alexander The Journal of Chemical Physics, Vol. 116, Issue 1 https://doi.org/10.1063/1.1420748	journal	January 2002
A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities Wu, Qin; Yang, Weitao The Journal of Chemical Physics, Vol. 118, Issue 6 https://doi.org/10.1063/1.1535422	journal	January 2003
The importance of three-body terms in the fragment molecular orbital method Fedorov, Dmitri G.; Kitaura, Kazuo The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1687334	journal	April 2004
Local-MP2 electron correlation method for nonconducting crystals Pisani, C.; Busso, M.; Capecchi, G. The Journal of Chemical Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.1857479	journal	March 2005
A density-functional model of the dispersion interaction Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 123, Issue 15 https://doi.org/10.1063/1.2065267	journal	October 2005
An efficient self-consistent field method for large systems of weakly interacting components Khaliullin, Rustam Z.; Head-Gordon, Martin; Bell, Alexis T. The Journal of Chemical Physics, Vol. 124, Issue 20 https://doi.org/10.1063/1.2191500	journal	May 2006
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter Huang, Patrick; Carter, Emily A. The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2336428	journal	August 2006
Self-consistent embedded-cluster model for magnetic impurities: β′NiAl Ellis, D. E.; Benesh, G. A.; Byrom, E. Journal of Applied Physics, Vol. 49, Issue 3 https://doi.org/10.1063/1.324951	journal	March 1978
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Quantum mechanical embedding theory based on a unique embedding potential Huang, Chen; Pavone, Michele; Carter, Emily A. The Journal of Chemical Physics, Vol. 134, Issue 15 https://doi.org/10.1063/1.3577516	journal	April 2011
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
The Nose–Hoover thermostat Evans, D. J.; Holian, B. L. The Journal of Chemical Physics, Vol. 83, Issue 8 https://doi.org/10.1063/1.449071	journal	October 1985
Second‐order perturbation theory with a complete active space self‐consistent field reference function Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462209	journal	January 1992
Modifications for ab initio calculations of the moderately large-embedded-cluster model. Hydrogen adsorption on a lithium surface Fukunishi, Yoshifumi; Nakatsuji, Hiroshi The Journal of Chemical Physics, Vol. 97, Issue 9 https://doi.org/10.1063/1.463682	journal	November 1992
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
A localized orbitals based embedded cluster procedure for modeling chemisorption on large finite clusters and infinitely extended surfaces Head, John D.; Silva, Susil J. The Journal of Chemical Physics, Vol. 104, Issue 9 https://doi.org/10.1063/1.471090	journal	March 1996
Second‐order many‐body perturbation‐theory calculations in extended systems Sun, Jun‐Qiang; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 104, Issue 21 https://doi.org/10.1063/1.471545	journal	June 1996
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface. Duarte, Hélio A.; Salahub, Dennis R. The Journal of Chemical Physics, Vol. 108, Issue 2 https://doi.org/10.1063/1.475434	journal	January 1998
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4770226	journal	December 2012
Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems Govind, Niranjan; Wang, Yan Alexander; Carter, Emily A. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478679	journal	April 1999
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4864040	journal	May 2014
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states Yu, Kuang; Libisch, Florian; Carter, Emily A. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4922260	journal	September 2015
Communication: Towards ab initio self-energy embedding theory in quantum chemistry Lan, Tran Nguyen; Kananenka, Alexei A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938562	journal	December 2015
Bootstrap embedding: An internally consistent fragment-based method Welborn, Matthew; Tsuchimochi, Takashi; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 145, Issue 7 https://doi.org/10.1063/1.4960986	journal	August 2016
Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg The Journal of Chemical Physics, Vol. 146, Issue 10 https://doi.org/10.1063/1.4976937	journal	March 2017
The Molpro quantum chemistry package Werner, Hans-Joachim; Knowles, Peter J.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 152, Issue 14 https://doi.org/10.1063/5.0005081	journal	April 2020
Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar Wei, Ziyang; Martirez, John Mark P.; Carter, Emily A. The Journal of Chemical Physics, Vol. 159, Issue 19 https://doi.org/10.1063/5.0181229	journal	November 2023
Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations Boyn, Jan-Niklas; Carter, Emily A. The Journal of Chemical Physics, Vol. 161, Issue 22 https://doi.org/10.1063/5.0235460	journal	December 2024
Extending density functional embedding theory for covalently bonded systems Yu, Kuang; Carter, Emily A. Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1712611114	journal	December 2017
Charting C–C coupling pathways in electrochemical CO ₂ reduction on Cu(111) using embedded correlated wavefunction theory Zhao, Qing; Martirez, John Mark P.; Carter, Emily A. Proceedings of the National Academy of Sciences, Vol. 119, Issue 44 https://doi.org/10.1073/pnas.2202931119	journal	October 2022
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations Bobell, Benjamin; Boyn, Jan-Niklas; Martirez, John Mark P. Molecular Physics, Vol. 123, Issue 7-8 https://doi.org/10.1080/00268976.2024.2375370	journal	July 2024
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Buenker, Robert J.; Peyerimhoff, Sigrid D.; Butscher, Werner Molecular Physics, Vol. 35, Issue 3 https://doi.org/10.1080/00268977800100581	journal	March 1978
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G. Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1 https://doi.org/10.1080/10408436.2013.772503	journal	October 2013
A method of embedding Inglesfield, J. E. Journal of Physics C: Solid State Physics, Vol. 14, Issue 26 https://doi.org/10.1088/0022-3719/14/26/015	journal	September 1981
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
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
Note on an Approximation Treatment for Many-Electron Systems Møller, Chr.; Plesset, M. S. Physical Review, Vol. 46, Issue 7 https://doi.org/10.1103/PhysRev.46.618	journal	October 1934
A Collective Description of Electron Interactions. I. Magnetic Interactions Bohm, David; Pines, David Physical Review, Vol. 82, Issue 5 https://doi.org/10.1103/PhysRev.82.625	journal	June 1951
A Collective Description of Electron Interactions: II. Collective vs Individual Particle Aspects of the Interactions Pines, David; Bohm, David Physical Review, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRev.85.338	journal	January 1952
A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas Bohm, David; Pines, David Physical Review, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRev.92.609	journal	November 1953
A Collective Description of Electron Interactions: IV. Electron Interaction in Metals Pines, David Physical Review, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRev.92.626	journal	November 1953
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactions Whitten, J. L.; Pakkanen, Tapani A. Physical Review B, Vol. 21, Issue 10 https://doi.org/10.1103/PhysRevB.21.4357	journal	May 1980
Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock method Kunz, A. Barry; Vail, John M. Physical Review B, Vol. 38, Issue 2 https://doi.org/10.1103/PhysRevB.38.1058	journal	July 1988
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Self-consistently determined properties of solids without band-structure calculations Cortona, Pietro Physical Review B, Vol. 44, Issue 16 https://doi.org/10.1103/PhysRevB.44.8454	journal	October 1991
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Neugebauer, Jörg; Scheffler, Matthias Physical Review B, Vol. 46, Issue 24 https://doi.org/10.1103/PhysRevB.46.16067	journal	December 1992
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation host Abarenkov, I. V.; Bulatov, V. L.; Godby, R. Physical Review B, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRevB.56.1743	journal	July 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg Physical Review B, Vol. 90, Issue 5 https://doi.org/10.1103/PhysRevB.90.054115	journal	August 2014
Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept Chibani, Wael; Ren, Xinguo; Scheffler, Matthias Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165106	journal	April 2016
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory Knizia, Gerald; Chan, Garnet Kin-Lic Physical Review Letters, Vol. 109, Issue 18 https://doi.org/10.1103/PhysRevLett.109.186404	journal	November 2012
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Nobel Lecture: Electronic structure of matter—wave functions and density functionals Kohn, W. Reviews of Modern Physics, Vol. 71, Issue 5 https://doi.org/10.1103/RevModPhys.71.1253	journal	October 1999
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
Earth-abundant photocatalyst for H ₂ generation from NH ₃ with light-emitting diode illumination Yuan, Yigao; Zhou, Linan; Robatjazi, Hossein Science, Vol. 378, Issue 6622 https://doi.org/10.1126/science.abn5636	journal	November 2022

Similar Records

Introducing the embedded random phase approximation: H₂ dissociative adsorption on Cu(111) as an exemplar

Journal Article · Thu Nov 16 00:00:00 UTC 2023 · Journal of Chemical Physics · OSTI ID:2217312

Wei, Ziyang; Martirez, John P.; Carter, Emily A.

Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

Journal Article · Mon Sep 14 04:00:00 UTC 2015 · Journal of Chemical Physics · OSTI ID:22416236

Yu, Kuang; Libisch, Florian

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H₂ Desorption from and CH₄ Dissociation on Cu(111)

Journal Article · Tue Oct 20 00:00:00 UTC 2020 · Journal of Chemical Theory and Computation · OSTI ID:1808600

Zhao, Qing; Zhang, Xing; Martirez, John P.; +1 more

Related Subjects

approximation
electron density
embedding
energy
metal clusters

Title: Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Citation Formats

References (106)

Similar Records

Related Subjects