skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems

; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Advanced Solar Photophysics (CASP)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Related Information: CASP partners with Los Alamos National Laboratory (lead); University of California, Irvine; University of Colorado; Colorado School of Mines; George Mason University; Los Alamos National Laboratory; University of Minnesota; National Renewable Energy Laboratory; Journal ID: ISSN 2160-3308
American Physical Society
Country of Publication:
United States
solar (photovoltaic), solar (fuels), solid state lighting, bio-inspired, electrodes - solar, defects, charge transport, materials and chemistry by design, optics, synthesis (novel materials), synthesis (scalable processing)

Citation Formats

Brawand, Nicholas P., Vörös, Márton, Govoni, Marco, and Galli, Giulia. Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems. United States: N. p., 2016. Web. doi:10.1103/PhysRevX.6.041002.
Brawand, Nicholas P., Vörös, Márton, Govoni, Marco, & Galli, Giulia. Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems. United States. doi:10.1103/PhysRevX.6.041002.
Brawand, Nicholas P., Vörös, Márton, Govoni, Marco, and Galli, Giulia. Sat . "Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems". United States. doi:10.1103/PhysRevX.6.041002.
title = {Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems},
author = {Brawand, Nicholas P. and Vörös, Márton and Govoni, Marco and Galli, Giulia},
abstractNote = {},
doi = {10.1103/PhysRevX.6.041002},
journal = {Physical Review. X},
issn = {2160-3308},
number = 4,
volume = 6,
place = {United States},
year = {2016},
month = {10}

Works referenced in this record:

Development of exchange-correlation functionals with minimal many-electron self-interaction error
journal, May 2007

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 126, Issue 19
  • DOI: 10.1063/1.2741248

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials
journal, June 2012

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
journal, June 2015

  • Bruneval, Fabien; Hamed, Samia M.; Neaton, Jeffrey B.
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922489

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach
journal, October 2013

Efficient Band Gap Prediction for Solids
journal, November 2010

Systematic optimization of long-range corrected hybrid density functionals
journal, February 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2834918

Carrier multiplication between interacting nanocrystals for fostering silicon-based photovoltaics
journal, September 2012

First-principles calculations of the dielectric properties of silicon nanostructures
journal, January 2008

  • Hamel, S.; Williamson, A. J.; Wilson, H. F.
  • Applied Physics Letters, Vol. 92, Issue 4
  • DOI: 10.1063/1.2839332

Gap renormalization of molecular crystals from density-functional theory
journal, August 2013

Individual Comparisons by Ranking Methods
journal, December 1945

  • Wilcoxon, Frank
  • Biometrics Bulletin, Vol. 1, Issue 6
  • DOI: 10.2307/3001968

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory
journal, August 2014

turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
journal, July 2014

  • Ge, Xiaochuan; Binnie, Simon J.; Rocca, Dario
  • Computer Physics Communications, Vol. 185, Issue 7
  • DOI: 10.1016/j.cpc.2014.03.005

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
journal, June 2015

  • Ferrari, Anna Maria; Orlando, Roberto; Rérat, Michel
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00199

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
  • DOI: 10.1088/0953-8984/21/39/395502

Koopmans-compliant functionals and their performance against reference molecular data
journal, August 2014

Periodic boundary conditions in ab initio calculations
journal, February 1995

Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
journal, April 2015

Structural and Electronic Properties of Photoexcited TiO 2 Nanoparticles from First Principles
journal, January 2015

  • Nunzi, Francesca; Agrawal, Saurabh; Selloni, Annabella
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct500815x

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
journal, October 2013

Turbo charging time-dependent density-functional theory with Lanczos chains
journal, April 2008

  • Rocca, Dario; Gebauer, Ralph; Saad, Yousef
  • The Journal of Chemical Physics, Vol. 128, Issue 15
  • DOI: 10.1063/1.2899649

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

  • Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2002239

Excitonic and Quasiparticle Gaps in Si Nanocrystals
journal, March 2000

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs
journal, August 2011

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential
journal, April 2009

  • Shimazaki, Tomomi; Asai, Yoshihiro
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3119259

Concept of dielectric constant for nanosized systems
journal, September 2003

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008

  • Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A.
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2889385

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
journal, December 2010

Coupled-cluster theory in quantum chemistry
journal, February 2007

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study
journal, April 2013

Simple screened exact-exchange approach for excitonic properties in solids
journal, July 2015

Koopmans’ condition for density-functional theory
journal, September 2010

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
journal, June 2015

  • Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00304

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Progress in Time-Dependent Density-Functional Theory
journal, May 2012

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN
journal, January 2014

Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996

Self-consistent hybrid functional for condensed systems
journal, May 2014

Hole Localization in Molecular Crystals from Hybrid Density Functional Theory
journal, June 2011

Long-range–short-range separation of the electron-electron interaction in density-functional theory
journal, December 2004

Ab initio quantum chemistry: Methodology and applications
journal, May 2005

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
journal, January 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 47
  • DOI: 10.1039/c2cp42576a

Orbital-dependent density functionals: Theory and applications
journal, January 2008

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Fully self-consistent GW calculations for molecules
journal, February 2010

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
journal, August 2015

Density-based mixing parameter for hybrid functionals
journal, January 2011

  • Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.
  • Physical Review B, Vol. 83, Issue 3
  • DOI: 10.1103/PhysRevB.83.035119

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006

Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4869598

Benchmarks of electronically excited states: Basis set effects on CASPT2 results
journal, November 2010

  • Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
  • The Journal of Chemical Physics, Vol. 133, Issue 17
  • DOI: 10.1063/1.3499598

Nonempirical range-separated hybrid functionals for solids and molecules
journal, June 2016

Defect levels through hybrid density functionals: Insights and applications
journal, March 2011

  • Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo
  • physica status solidi (b), Vol. 248, Issue 4
  • DOI: 10.1002/pssb.201046195

Benchmarking the Starting Points of the GW Approximation for Molecules
journal, December 2012

  • Bruneval, Fabien; Marques, Miguel A. L.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300835h

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
journal, August 2009

  • Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 9
  • DOI: 10.1021/ct900298e

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
journal, July 2008

Tuned Range-Separated Hybrids in Density Functional Theory
journal, March 2010

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

  • Booth, George H.; Grüneis, Andreas; Kresse, Georg
  • Nature, Vol. 493, Issue 7432
  • DOI: 10.1038/nature11770

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation
journal, June 2014

  • Rocca, Dario; Vörös, Márton; Gali, Adam
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5000956

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Iterative calculations of dielectric eigenvalue spectra
journal, June 2009

G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
journal, April 2013

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
journal, July 1998

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 109, Issue 1
  • DOI: 10.1063/1.476538

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
journal, May 2012

  • Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R.
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4722993

Theoretical unification of hybrid-DFT and DFT + U methods for the treatment of localized orbitals
journal, July 2014

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Efficient iterative method for calculations of dielectric matrices
journal, September 2008

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole
journal, March 2009

  • Weintraub, Elon; Henderson, Thomas M.; Scuseria, Gustavo E.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800530u

Electron-hole excitations and optical spectra from first principles
journal, August 2000

Large Scale GW Calculations
journal, May 2015

  • Govoni, Marco; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 6
  • DOI: 10.1021/ct500958p

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
journal, August 2006

  • Vydrov, Oleg A.; Heyd, Jochen; Krukau, Aliaksandr V.
  • The Journal of Chemical Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.2244560