A Simple, Exact Density-Functional-Theory Embedding Scheme

Manby, Frederick R.; Stella, Martina; Goodpaster, Jason D.; Miller, III, Thomas F.

doi:10.1021/ct300544e

Title: A Simple, Exact Density-Functional-Theory Embedding Scheme

Full Record
Other Related Research

Authors:

Manby, Frederick R. ^[1]; Stella, Martina ^[1]; Goodpaster, Jason D. ^[2]; Miller, III, Thomas F. ^[2]

Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

Publication Date:: Fri Jul 20 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1123367

Resource Type:: Published Article

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Name: Journal of Chemical Theory and Computation Journal Volume: 8 Journal Issue: 8; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Manby, Frederick R., Stella, Martina, Goodpaster, Jason D., and Miller, III, Thomas F. A Simple, Exact Density-Functional-Theory Embedding Scheme.  United States: N. p., 2012. 
Web.  doi:10.1021/ct300544e.

Copy to clipboard


                    Manby, Frederick R., Stella, Martina, Goodpaster, Jason D., & Miller, III, Thomas F. A Simple, Exact Density-Functional-Theory Embedding Scheme.  United States.  https://doi.org/10.1021/ct300544e

Copy to clipboard


                    Manby, Frederick R., Stella, Martina, Goodpaster, Jason D., and Miller, III, Thomas F. Fri .  
"A Simple, Exact Density-Functional-Theory Embedding Scheme".  United States.  https://doi.org/10.1021/ct300544e.

Copy to clipboard


                    
@article{osti_1123367,

  title        = {A Simple, Exact Density-Functional-Theory Embedding Scheme},

  author       = {Manby, Frederick R. and Stella, Martina and Goodpaster, Jason D. and Miller, III, Thomas F.},

  abstractNote = {},

  doi          = {10.1021/ct300544e},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 8,

  volume       = 8,

  place        = {United States},

  year         = {Fri Jul 20 00:00:00 EDT 2012},

  month        = {Fri Jul 20 00:00:00 EDT 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Publisher's Version of Record
https://doi.org/10.1021/ct300544e

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 271 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Exact density functional and wave function embedding schemes based on orbital localization

Journal Article Hégely, Bence ; Nagy, Péter R. ; Kállay, Mihály ; ... - Journal of Chemical Physics

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up themore »« less
https://doi.org/10.1063/1.4960177
Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo Benchmarks

Journal Article Bajdich, Michal ; Kent, Paul R ; Kim, Jeongnim ; ... - Physical Review B

We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density functional theory (DFT). Four rungs of Perdew's ladder of DFT functionals, namely, local density approximation, generalized gradient approximation (GGA), meta-GGA, and orbital-dependent hybrid functionals are compared against our quantum Monte Carlo (QMC) benchmarks. We identify several distinct transitions in the ground state of the system as the electronic occupation changes between delocalized and localized states. We examine the parameter space of realistic densities (1{open_square}r{sub s}{open_square}5)more »« less
https://doi.org/10.1103/PhysRevB.84.075131
Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks

Journal Article Bajdich, Michal ; Kent, P. R. C. ; Kim, Jeongnim ; ... - Physical Review B
Cited by 2
https://doi.org/10.1103/PhysRevB.84.075131
Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Journal Article Martirez, John P. ; Carter, Emily A. - Journal of Chemical Theory and Computation

Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However, execution of CW methods requires expensive computations that typically scale poorly with system size. Divide-and-conquer approaches partition large systems into smaller fragments; a lower level of theory treats fragment interactions while a preferred higher level of theory describes the important fragment. These methods offer ways to incorporate CWs into chemical simulations of large systems, e.g., biomolecules, surfaces, large inorganic clusters, bulk crystals, etc. Here wemore »« less
https://doi.org/10.1021/acs.jctc.1c00285

Full Text Available
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Journal Article Grofe, Adam ; Gao, Jiali ; Li, Xiaosong - Journal of Chemical Physics

Block-localized wave function is a useful method for optimizing constrained determinants. In this article, we extend the generalized block-localized wave function technique to a relativistic two-component framework. Optimization of excited state determinants for two-component wave functions presents a unique challenge because the excited state manifold is often quite dense with degenerate states. Furthermore, we test the degree to which certain symmetries result naturally from the ΔSCF optimization such as time-reversal symmetry and symmetry with respect to the total angular momentum operator on a series of atomic systems. Variational optimizations may often break the symmetry in order to lower the overallmore »« less
https://doi.org/10.1063/5.0054227

Full Text Available

Similar Records