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Combining Wave Function Methods with Density Functional Theory for Excited States

Journal Article · · Chemical Reviews
 [1];  [2];  [2];  [2];  [2]
  1. University of Minnesota, Minneapolis, MN (United States); University of Minnesota
  2. University of Minnesota, Minneapolis, MN (United States)
+ Show Author Affiliations
Here, we review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern attempts to combine these two methods are presented. The challenges in modeling excited-state chemistry using both single-reference and multireference methods are described. Topics covered include background, combining density functional theory with single-configuration wave function theory, generalized Kohn–Sham (KS) theory, global hybrids, range-separated hybrids, local hybrids, using KS orbitals in many-body theory (including calculations of the self-energy and the GW approximation), Bethe–Salpeter equation, algorithms to accelerate GW calculations, combining DFT with multiconfigurational WFT, orbital-dependent correlation functionals based on multiconfigurational WFT, building multiconfigurational wave functions from KS configurations, adding correlation functionals to multiconfiguration self-consistent-field (MCSCF) energies, combining DFT with configuration-interaction singles by means of time-dependent DFT, using range separation to combine DFT with MCSCF, embedding multiconfigurational WFT in DFT, and multiconfiguration pair-density functional theory.
Research Organization:
University of Minnesota, Minneapolis, MN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
SC0008688
OSTI ID:
2311181
Alternate ID(s):
OSTI ID: 1537251
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 15 Vol. 118; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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  • Gusarov, Sergey; Malmqvist, Per-�ke; Lindh, Roland
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 112, Issue 2 https://doi.org/10.1007/s00214-004-0568-1
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  • de Lima Batista, Ana P.; de Oliveira-Filho, Antonio G. S.; Galembeck, Sérgio E.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 21 https://doi.org/10.1039/C7CP01642E
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Connections between second-order Görling–Levy and many-body perturbation approaches in density functional theory journal January 2003
Local hybrid functionals journal January 2003
Computation of molecular Hartree–Fock Wigner intracules journal February 2003
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies journal May 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange journal August 2003
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method journal November 2003
Density functional theory with alternative spin densities: Application to magnetic systems with localized spins journal January 2004
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory journal December 2003
Double excitations within time-dependent density functional theory linear response journal April 2004
Oscillator Strengths and Rotational Strengths in Hartree–Fock Theory journal May 1969
Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde journal December 1969
Virtual Orbitals in Hartree–Fock Theory. II journal March 1971
Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction journal February 1973
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree‐Fock density and its application to the hydrides of the second row atoms journal February 1974
Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree‐Fock type density and its application to the homonuclear diatomic molecules of the second row atoms journal February 1974
Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+ journal November 1965
Nonempirical Calculations on Excited States: The Ethylene Molecule journal September 1967
Many‐Electron Theory of Nonclosed‐Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory journal March 1966
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal December 1966
Real-time linear response for time-dependent density-functional theory journal November 2004
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method journal November 2004
The exchange-correlation potential in ab initio density functional theory journal January 2005
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation journal January 2005
Real-space post-Hartree–Fock correlation models journal February 2005
Describing static correlation in bond dissociation by Kohn–Sham density functional theory journal March 2005
Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure journal August 2005
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
From local hybrid functionals to “localized local hybrid” potentials: Formalism and thermochemical tests journal May 2006
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory journal October 2006
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Assessment of a long-range corrected hybrid functional journal December 2006
A thermochemically competitive local hybrid functional without gradient corrections journal January 2007
On the universality of the long-/short-range separation in multiconfigurational density-functional theory journal February 2007
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications journal March 2007
Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules journal April 2007
Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers journal September 2007
Double-hybrid density functional theory for excited electronic states of molecules journal October 2007
Local hybrid functionals based on density matrix products journal October 2007
Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane journal October 2007
Local hybrid functionals: An assessment for thermochemical kinetics journal November 2007
Configuration interaction based on constrained density functional theory: A multireference method journal October 2007
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals journal December 2007
Parameterized local hybrid functionals from density-matrix similarity metrics journal February 2008
Excitation energies in density functional theory: An evaluation and a diagnostic test journal January 2008
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 journal April 2008
Turbo charging time-dependent density-functional theory with Lanczos chains journal April 2008
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems journal May 2008
What can we learn from the adiabatic connection formalism about local hybrid functionals? journal June 2008
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction journal September 2008
Hybrid functionals with local range separation journal September 2008
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry journal September 2008
Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization journal September 2008
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states journal February 2009
First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential journal April 2009
Can short-range hybrids describe long-range-dependent properties? journal July 2009
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species journal January 2009
On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional journal August 2009
Assessment of double-hybrid energy functionals for π-conjugated systems journal August 2009
Strong correlations via constrained-pairing mean-field theory journal September 2009
Long-range corrected double-hybrid density functionals journal November 2009
Local hybrids as a perturbation to global hybrid functionals journal October 2009
A simple nonlocal model for exchange journal December 2009
Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities journal January 2010
Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs journal June 2010
Range-separated local hybrids journal June 2010
Communication: Conical intersections using constrained density functional theory–configuration interaction journal August 2010
Rung 3.5 density functionals journal September 2010
Many-electron self-interaction and spin polarization errors in local hybrid density functionals journal October 2010
Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory journal October 2010
Benchmarks of electronically excited states: Basis set effects on CASPT2 results journal November 2010
Nonlocal van der Waals density functional: The simpler the better journal December 2010
Double-hybrid density-functional theory made rigorous journal February 2011
The two faces of static correlation journal March 2011
Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory journal July 2011
The generalized active space concept in multiconfigurational self-consistent field methods journal July 2011
Communication: Rationale for a new class of double-hybrid approximations in density-functional theory journal September 2011
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach journal October 2011
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length journal November 2011
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry journal November 2011
Rigorous formulation of two-parameter double-hybrid density-functionals journal December 2011
Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections journal January 2012
Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 journal May 2012
Valence bond description of antiferromagnetic coupling in transition metal dimers journal May 1981
The valence‐bond self‐consistent field method (VB–SCF): Theory and test calculations journal May 1983
Exact‐exchange extension of the local‐spin‐density approximation in atoms: Calculation of total energies and electron affinities journal December 1983
Quadratic configuration interaction. A general technique for determining electron correlation energies journal November 1987
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal August 1988
An efficient internally contracted multiconfiguration–reference configuration interaction method journal November 1988
Gaussian‐1 theory: A general procedure for prediction of molecular energies journal May 1989
Gaussian‐1 theory of molecular energies for second‐row compounds journal August 1990
Second‐order perturbation theory with a complete active space self‐consistent field reference function journal January 1992
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions journal November 1993
Excited‐state reaction pathways for s ‐ cis buta‐1,3‐diene journal April 1995
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment journal May 2012
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies journal May 2012
Hybrid schemes combining the Hartree–Fock method and density-functional theory: Underlying formalism and properties of correlation functionals journal February 1997
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies journal December 2012
Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging journal September 1998
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes journal December 2012
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules journal November 1998
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems journal April 1999
The Gaussian-2 method with proper dissociation, improved accuracy, and less cost journal June 1999
Multi-configuration time-dependent density-functional theory based on range separation journal February 2013
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation journal April 2013
A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods journal October 1999
Gaussian-3 theory using scaled energies journal January 2000
Orbital optimized double-hybrid density functionals journal July 2013
Assessment of Gaussian-3 and density functional theories for a larger experimental test set journal May 2000
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory journal September 2013
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions journal November 2013
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide journal November 2013
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues journal May 2014
Construction of a parameter-free doubly hybrid density functional from adiabatic connection journal February 2014
Ensemble density variational methods with self- and ghost-interaction-corrected functionals journal May 2014
Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)] journal March 2014
Practical auxiliary basis implementation of Rung 3.5 functionals journal July 2014
Towards improved local hybrid functionals by calibration of exchange-energy densities journal November 2014
Seniority-based coupled cluster theory journal December 2014
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment journal January 2015
Synergy between pair coupled cluster doubles and pair density functional theory journal January 2015
Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error journal February 2015
Polarizable embedding with a multiconfiguration short-range density functional theory linear response method journal March 2015
Density matrix renormalization group with efficient dynamical electron correlation through range separation journal June 2015
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules journal June 2015
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set journal July 2015
Redesign of the DFT/MRCI Hamiltonian journal January 2016
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies journal February 2016
Quadratic integrand double-hybrid made spin-component-scaled journal March 2016
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order journal May 2016
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory journal July 2016
Exact density functional and wave function embedding schemes based on orbital localization journal August 2016
Perspective: Kohn-Sham density functional theory descending a staircase journal October 2016
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method journal October 2016
UV excitations of halons journal November 2016
Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene journal January 2017
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional journal March 2017
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory journal April 2017
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation journal May 2017
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform journal June 2017
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional journal July 2017
Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data journal October 2017
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states journal November 2017
DFT/MRCI Hamiltonian for odd and even numbers of electrons journal November 2017
Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation journal November 2017
MC-PDFT can calculate singlet–triplet splittings of organic diradicals journal February 2018
Short-range density functional correlation within the restricted active space CI method journal March 2018
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO 4 − journal March 2018
Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory journal May 2018
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics journal March 2009
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz journal November 2011
Understanding band gaps of solids in generalized Kohn–Sham theory journal March 2017
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem journal December 1979
Left-right correlation energy journal March 2001
Practical failures from the inclusion of exact exchange: how much exact exchange is appropriate? journal February 2002
Using on-top pair density for construction of correlation functionals for multideterminant wave functions journal November 2004
Influence of the long-range exchange effect on dynamic polarizability journal August 2005
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way journal January 2005
A CAS-DFT study of fundamental degenerate and nearly degenerate systems journal October 2007
Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H 2 molecule journal November 2013
Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory journal November 2015
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions journal November 2015
Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set journal November 2015
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques journal March 1978
A correlation-energy density functional for multideterminantal wavefunctions journal June 1997
The history and evolution of configuration interaction journal May 1998
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? journal October 1999
XXXIV. Notes on the molecular orbital treatment of the hydrogen molecule journal April 1949
The energy density functional formalism for excited states journal December 1979
A local exchange-correlation potential for the spin polarized case. i journal July 1972
The calculation of atomic structures journal January 1947
Quantum theory of molecular electronic structure journal September 1980
The GW method journal March 1998
The surface energy of a bounded electron gas journal August 1974
Correlations of electrons in small molecules journal October 1964
An efficient polarization propagator approach to valence electron excitation spectra journal June 1995
Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter journal October 2013
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations journal September 2017
Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
  • Faber, C.; Boulanger, P.; Attaccalite, C.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2013.0271
journal March 2014
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Electron Self-Energy Approach to Correlation in a Degenerate Electron Gas journal November 1958
Inhomogeneous Electron Gas journal November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
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Rayleigh-Ritz variational principle for ensembles of fractionally occupied states journal April 1988
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole journal May 1991
Density-functional formalism and the two-body problem journal August 1991
Exact Kohn-Sham scheme based on perturbation theory journal July 1994
Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory journal June 1995
Long-range–short-range separation of the electron-electron interaction in density-functional theory journal December 2004
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections journal July 2005
Direct optimization method to study constrained systems within density-functional theory journal August 2005
Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence journal March 2006
Combining multiconfigurational wave functions with correlation density functionals: A size-consistent method based on natural orbitals and occupation numbers journal January 2007
Embedding a multideterminantal wave function in an orbital-free environment journal January 2008
Exact-exchange energy density in the gauge of a semilocal density-functional approximation journal January 2008
Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation journal August 2008
Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be 2 , Mg 2 , and Ca 2 journal February 2010
Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle journal June 2013
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states journal July 2015
Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation journal July 2016
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Exchange-correlation energy of a metallic surface: Wave-vector analysis journal March 1977
Beyond the local-density approximation in calculations of ground-state electronic properties journal August 1983
Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors journal May 1984
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Quasiparticle energies in GaAs and AlAs journal March 1987
Trends in self-energy operators and their corresponding exchange-correlation potentials journal October 1987
Self-energy operators and exchange-correlation potentials in semiconductors journal June 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Ab initio simulations of sodium using time-dependent density-functional theory journal November 1992
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion journal May 1993
Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets journal December 1993
Conserving approximations: Electron gas with exchange effects journal September 1994
Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2×1) surface journal July 1995
Generalized Kohn-Sham schemes and the band-gap problem journal February 1996
Time-dependent local-density approximation in real time journal August 1996
Self-consistent GW 0 results for the electron gas: Fixed screened potential W 0 within the random-phase approximation journal September 1996
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Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells journal August 1997
First-order corrections to random-phase approximation GW calculations in silicon and diamond journal May 1998
Fully self-consistent GW self-energy of the electron gas journal January 1998
Theory of optical absorption in diamond, Si, Ge, and GaAs journal April 1998
Ab initio calculation of ε 2 ( ω ) including the electron-hole interaction: Application to GaN and CaF 2 journal February 1999
All-electron projector-augmented-wave GW approximation: Application to the electronic properties of semiconductors journal August 2000
Electron-hole excitations and optical spectra from first principles journal August 2000
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH journal April 2003
Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods journal May 2006
Implementation and performance of the frequency-dependent G W method within the PAW framework journal July 2006
Self-consistent G W calculations for semiconductors and insulators journal June 2007
Vertex corrections in localized and extended systems journal October 2007
Indium-oxide polymorphs from first principles: Quasiparticle electronic states journal April 2008
Accurate G W self-energies in a plane-wave basis using only a few empty states: Towards large systems journal August 2008
Optimal representation of the polarization propagator for large-scale G W calculations journal May 2009
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors journal May 2009
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal June 2009
Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening journal December 2009
Fully self-consistent GW calculations for molecules journal February 2010
GW method with the self-consistent Sternheimer equation journal March 2010
Ab initio calculations of electronic excitations: Collapsing spectral sums journal July 2010
Higher-accuracy van der Waals density functional journal August 2010
Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals journal October 2010
Density-based mixing parameter for hybrid functionals journal January 2011
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications journal March 2011
First-principles GW calculations for DNA and RNA nucleobases journal March 2011
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional journal August 2011
Electronic structure of copper phthalocyanine from G 0 W 0 calculations journal November 2011
Analysis of exact vertex function for improving on the GW Γ scheme for first-principles calculation of electron self-energy journal December 2011
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory journal February 2012
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles journal March 2012
Beyond the G W approximation: Combining correlation channels journal April 2012
Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules journal July 2012
Unified description of ground and excited states of finite systems: The self-consistent G W approach journal August 2012
Many-body Green's function study of coumarins for dye-sensitized solar cells journal October 2012
Benchmark of G W methods for azabenzenes journal December 2012
G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods journal April 2013
Self-consistent G W : All-electron implementation with localized basis functions journal August 2013
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach journal October 2013
Self-consistent hybrid functional for condensed systems journal May 2014
First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory journal August 2014
Static correlation and electron localization in molecular dimers from the self-consistent RPA and G W approximation journal April 2015
Time-dependent stochastic Bethe-Salpeter approach journal June 2015
Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization journal July 2015
Beyond the G W approximation: A second-order screened exchange correction journal August 2015
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory journal August 2015
Nonempirical range-separated hybrid functionals for solids and molecules journal June 2016
Periodic G W calculations in the Gaussian and plane-waves scheme journal June 2017
Accurate Bulk Properties from Approximate Many-Body Techniques journal July 2009
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study journal October 2012
Ionization Potentials of Solids: The Importance of Vertex Corrections journal March 2014
Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic G W Approach journal August 2014
Density-Functional Theory for Time-Dependent Systems journal March 1984
Ground States of Constrained Systems: Application to Cerium Impurities journal December 1984
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole journal October 1985
Local density-functional theory of frequency-dependent linear response journal December 1985
Isomer Shifts and Their Relation to Charge Transfer in Dilute Fe Alloys journal June 1986
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron journal June 1986
Green’s-function approach to linear response in solids journal May 1987
Evaluation of GW Approximations for the Self-Energy of a Hubbard Cluster journal March 1995
Generalized Gradient Approximation Made Simple journal October 1996
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors journal May 1998
Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation journal May 1998
Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors journal August 1998
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation journal March 1999
Comment on “Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors” journal July 1999
Eguiluz Replies: journal July 1999
Investigation of the Correlation Potential from Kohn-Sham Perturbation Theory journal March 2001
Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles journal June 2001
Excitonic Effects on the Silicon Plasmon Resonance journal June 2001
Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency journal August 2002
Excited-State Forces within a First-Principles Green’s Function Formalism journal February 2003
Van der Waals Density Functional for General Geometries journal June 2004
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal September 2004
Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency” journal December 2004
Ku and Eguiluz Reply: journal December 2004
Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding journal January 2005
Many-Body Perturbation Theory Using the Density-Functional Concept: Beyond the G W Approximation journal May 2005
Self-Trapped Excitons in Silicon Dioxide: Mechanism and Properties journal October 2005
Quasiparticle Self-Consistent G W Theory journal June 2006
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections journal December 2007
New Developments in Molecular Orbital Theory journal April 1951
Nobel Lecture: Electronic structure of matter—wave functions and density functionals journal October 1999
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Orbital-dependent density functionals: Theory and applications journal January 2008
Insights into Current Limitations of Density Functional Theory journal August 2008
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Reduced density-matrix functionals from many-particle theory journal July 2017
Time-Dependent Density Functional Response Theory for Molecules book November 1995
Excited-State Properties of Molecular Solids from First Principles journal May 2016
Development of New Density Functional Approximations journal May 2017
The Description of Chemical Bonding From AB Initio Calculations journal October 1978
Tuned Range-Separated Hybrids in Density Functional Theory journal March 2010
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures journal May 2008
Reduction of the RPA eigenvalue problem and a generalized Cholesky decomposition for real-symmetric matrices journal March 2007
Orbital-free density functional theory for materials research journal January 2018
Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory journal June 2002

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