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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/D2CP02827A· OSTI ID:1894162
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  1. School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK
  2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
  3. Laboratoire de Chimie Théorique, CNRS and Sorbonne University, 4 Place Jussieu, CEDEX 05, 75252 Paris, France
  4. PSL University, CNRS, ChimieParisTech-PSL, Institute of Chemistry for Health and Life Sciences, i-CLeHS, 11 rue P. et M. Curie, 75005 Paris, France
  5. Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany
  6. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin
  7. McMaster University, Hamilton, Ontario, Canada
  8. Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
  9. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy
  10. Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico
  11. CERMICS, Ecole des Ponts and Inria Paris, 6 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France
  12. Department of Mechanical and Aerospace Engineering and the Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544-5263, USA
  13. Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India
  14. Institut Sciences Analytiques, Université Claude Bernard Lyon1, CNRS UMR 5280, 69622 Villeurbanne, France
  15. Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA, Molecular Sciences Software Institute, Blacksburg, VA 24060, USA
  16. Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium
  17. Griffith University, Nathan, Queensland 4111, Australia
  18. Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany, Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany
  19. Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany, Beijing Computational Science Research Center (CSRC), 100193 Beijing, China, Shenzhen JL Computational Science and Applied Research Institute, 518110 Shenzhen, China
  20. Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France
  21. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
  22. Department of Chemistry, Pritzker School of Molecular Engineering, The James Franck Institute, and Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, USA
  23. Pritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago, Chicago, IL, USA
  24. Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA
  25. Department of Physics, Durham University, South Road, Durham DH1 3LE, UK
  26. School of Chemistry, University of Sydney, Camperdown NSW 2006, Australia
  27. Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
  28. Chair of Theoretical Chemistry, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany
  29. Qld Micro- and Nanotechnology Centre, Griffith University, Gold Coast, Qld 4222, Australia
  30. Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany
  31. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark
  32. Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4R2, Canada
  33. Peter Grünberg Institut PGI-1, Forschungszentrum Jülich, 52425 Jülich, Germany
  34. Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth, 76100, Israel
  35. Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA
  36. Department of Chemistry, Tulane University, New Orleans, Louisiana, 70118, USA
  37. CNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France
  38. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA, Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA
  39. Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, France
  40. Department of Physics, Rutgers University at Newark, 101 Warren Street, Newark, NJ 07102, USA
  41. Max Planck Institut für Kohlenforschung, Kaiser Wilhelm Platz 1, D-45470 Mülheim an der Ruhr, Germany
  42. Departments of Physics and Chemistry, Temple University, Philadelphia, PA 19122, USA
  43. Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland
  44. Institut de Chimie Physique, UMR8000, CNRS and Université Paris-Saclay, Bât. 349, Campus d’Orsay, 91405 Orsay, France
  45. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA, Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA
  46. Institut Laue Langevin, 71 avenue des Martyrs, 38000 Grenoble, France
  47. Laboratoire des Solides Irradiés, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris, F-91120 Palaiseau, France, European Theoretical Spectroscopy Facility,
  48. Laboratoire de Physique Théorique (UMR 5152), Université de Toulouse, CNRS, UPS, France
  49. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA
  50. Department of Chemistry, Department of Physics and Astronomy, CMS – Centre for Molecular Simulation, IQST – Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, T2N 1N4, Canada
  51. The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Faradayweg 4-6, D-14195, Germany
  52. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, 0632 Auckland, New Zealand
  53. Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada
  54. Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA
  55. Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK
  56. Quantum Theory Project, Deptartment of Physics, University of Florida, Gainesville, FL 32611, USA
  57. Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA
  58. Department of Physics, University of Missouri, Columbia, MO 65203, USA
  59. Department of Physical Chemistry, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève, Switzerland
  60. Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China
  61. Department of Chemistry and Physics, Duke University, Durham, NC 27516, USA
+ Show Author Affiliations

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.

Research Organization:
Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)
Sponsoring Organization:
Australian Research Council; European Research Council; J. C. Bose National Fellowship; Natural Science Foundation of China; Norwegian Research Council; U.S. National Institutes of Health; U.S. National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; FG02-01ER15228; SC0002139; SC0018331; SC0019109
OSTI ID:
1894162
Alternate ID(s):
OSTI ID: 1963026
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 47 Vol. 24; ISSN PPCPFQ; ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Frozen density functional approach for ab initio calculations of solvated molecules journal July 1993
Some remarks on the density functional theory of few-electron systems journal July 1983
Absolute hardness: companion parameter to absolute electronegativity journal December 1983
Electronegativity journal September 1961
Revealing Noncovalent Interactions journal May 2010
Nature of Valence Transition and Spin Moment in Ag n V + Clusters journal May 2014
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory journal March 2009
Electrophilicity Index journal March 1999
Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling journal September 2020
Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory journal April 2021
Theoretical Models on the Cu 2 O 2 Torture Track:  Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues journal February 2006
Density Functional for Spectroscopy:  No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States journal December 2006
Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective † journal July 2007
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density journal April 2010
Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations journal October 2013
Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry journal December 2014
Double-Hybrid Functionals for Thermochemical Kinetics journal January 2008
How Important are Temperature Effects for Cluster Polarizabilities? journal November 2008
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations journal January 1997
A Quantum Chemical View of Density Functional Theory journal July 1997
Exchange−Correlation Energy Density from Virial Theorem journal June 1998
A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States journal October 1998
An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution journal April 2000
Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example journal January 2012
Quantum computing in molecular magnets journal April 2001
Classification of chemical bonds based on topological analysis of electron localization functions journal October 1994
Computational complexity of interacting electrons and fundamental limitations of density functional theory journal August 2009
Evidence for supercritical behaviour of high-pressure liquid hydrogen journal September 2020
On the liquid–liquid phase transition of dense hydrogen journal December 2021
Qresp, a tool for curating, discovering and exploring reproducible scientific papers journal January 2019
The calculations of excited-state properties with Time-Dependent Density Functional Theory journal January 2013
Accurate and efficient linear scaling DFT calculations with universal applicability journal January 2015
Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system journal January 2015
The importance of current contributions to shielding constants in density-functional theory journal January 2015
New approaches for the calibration of exchange-energy densities in local hybrid functionals journal January 2016
Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity journal January 2017
From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach journal January 2017
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions journal January 2017
Energy vs. density on paths toward more exact density functionals journal January 2018
‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach journal January 2018
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties journal January 2019
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes journal January 2019
Spin-flip methods in quantum chemistry journal January 2020
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid journal January 2019
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional journal January 2020
A statistical thermodynamics view of electron density polarisation: application to chemical selectivity journal January 2020
Extending conceptual DFT to include additional variables: oriented external electric field journal January 2021
A posteriori error estimation for the non-self-consistent Kohn–Sham equations journal January 2020
London dispersion forces without density distortion: a path to first principles inclusion in density functional theory journal January 2020
Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems journal January 2020
Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn? journal January 2020
Improving the exchange and correlation potential in density-functional approximations through constraints journal January 2020
Optical spectra of 2D monolayers from time-dependent density functional theory journal January 2020
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory journal January 2020
Machine learning dielectric screening for the simulation of excited state properties of molecules and materials journal January 2021
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals journal January 2009
Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry journal January 2010
Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+ journal January 2013
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies journal January 2013
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules journal January 2022
A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods journal December 2000
Jacob’s ladder of density functional approximations for the exchange-correlation energy conference January 2001
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials journal February 2002
Accurate correlation potentials from integral formulation of density functional perturbation theory journal April 2002
A critical note on density functional theory studies on rare-gas dimers journal June 2002
Benchmark quantum Monte Carlo calculations journal July 2002
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study journal September 2002
Current density in exchange-correlation functionals: Application to atomic states journal October 2002
Helium dimer dispersion forces and correlation potentials in density functional theory journal December 2002
Local hybrid functionals journal January 2003
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities journal February 2003
A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities journal January 2003
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals journal March 2003
Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials journal July 2003
The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li) journal September 2003
Electrostatic Hellmann‐Feynman theorem applied to long‐range interatomic forces. The hydrogen molecule journal September 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
Electric dipole polarizabilities of copper clusters journal June 2004
Calculation of exchange-correlation potentials with auxiliary function densities journal August 2004
Real-space post-Hartree–Fock correlation models journal February 2005
First principles local pseudopotential for silver: Towards orbital-free density-functional theory for transition metals journal May 2005
Orbital- and state-dependent functionals in density-functional theory journal August 2005
Ab initio density functional theory: The best of both worlds? journal August 2005
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics journal March 2006
A simple effective potential for exchange journal June 2006
Exact density functionals for two-electron systems in an external magnetic field journal September 2006
Many-electron self-interaction error in approximate density functionals journal November 2006
On the universality of the long-/short-range separation in multiconfigurational density-functional theory journal February 2007
Tests of functionals for systems with fractional electron number journal April 2007
Steric effect: A quantitative description from density functional theory journal June 2007
Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection journal July 2007
How tight is the Lieb-Oxford bound? journal August 2007
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 journal April 2008
What can we learn from the adiabatic connection formalism about local hybrid functionals? journal June 2008
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals journal June 2008
Hybrid functionals with local range separation journal September 2008
Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization journal September 2008
Fractional spins and static correlation error in density functional theory journal September 2008
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation journal October 2008
The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems journal March 2009
Long-range corrected double-hybrid density functionals journal November 2009
Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies journal October 2009
Koopmans’ springs to life journal December 2009
Accurate calculation and modeling of the adiabatic connection in density functional theory journal April 2010
Range-dependent adiabatic connections journal October 2010
Quantum mechanical embedding theory based on a unique embedding potential journal April 2011
Communication: Avoiding unbound anions in density functional calculations journal May 2011
Seeking for parameter-free double-hybrid functionals: The PBE0-DH model journal July 2011
Communication: Rationale for a new class of double-hybrid approximations in density-functional theory journal September 2011
Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective journal October 2011
Potential-functional embedding theory for molecules and materials journal November 2011
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length journal November 2011
Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections journal January 2012
Can orbital-free density functional theory simulate molecules? journal February 2012
Benchmarking the performance of time-dependent density functional methods journal March 2012
Analytical evaluation of Fukui functions and real-space linear response function journal April 2012
Density functional theory with fractional orbital occupations journal April 2012
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Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density journal January 1975
A new computational approach to Slater’s SCF– X α equation journal February 1975
Electronegativity: The density functional viewpoint journal April 1978
On first-row diatomic molecules and local density models journal January 1979
A one‐to‐one mapping between one‐particle densities and some n ‐particle ensembles journal November 1980
Legendre transforms and Maxwell relations in density functional theory journal July 1982
On the large‐gradient behavior of the density functional exchange energy journal December 1986
Correlation energy of an inhomogeneous electron gas: A coordinate‐space model journal January 1988
Dispersion dipoles and dispersion forces: Proof of Feynman’s ‘‘conjecture’’ and generalization to interacting molecules of arbitrary symmetry journal January 1990
A simple measure of electron localization in atomic and molecular systems journal May 1990
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
The performance of a family of density functional methods journal April 1993
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks journal May 2012
Quantum continuum mechanics made simple journal May 2012
A density‐functional study of the intermolecular interactions of benzene journal November 1996
Constraining density functional approximations to yield self-interaction free potentials journal June 2012
Rationale for mixing exact exchange with density functional approximations journal December 1996
Hybrid schemes combining the Hartree–Fock method and density-functional theory: Underlying formalism and properties of correlation functionals journal February 1997
The prediction of molecular equilibrium structures by the standard electronic wave functions journal April 1997
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2 journal October 1997
Ionization potentials and electron affinities from the extended Koopmans’ theorem applied to energy-derivative density matrices: The EKTMPn and EKTQCISD methods journal November 1997
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional journal November 1997
The current in magnetic field density functional theory and its application to the chemical shielding and magnetic susceptibility journal November 1997
Harnessing the meta-generalized gradient approximation for time-dependent density functional theory journal October 2012
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons journal August 1998
Generalized adiabatic connection in density functional theory journal December 1998
Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory journal February 1999
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional journal March 1999
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
Density functionals for static, dynamical, and strong correlation journal February 2013
The X1Σg+ ground state of Mg 2 studied by Fourier-transform spectroscopy journal March 2013
The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl journal August 1999
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials journal January 2000
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals journal April 2000
Assessment of Gaussian-3 and density functional theories for a larger experimental test set journal May 2000
Extension of many-body theory and approximate density functionals to fractional charges and fractional spins journal September 2013
Non-perturbative calculation of molecular magnetic properties within current-density functional theory journal January 2014
Differentiable but exact formulation of density-functional theory journal May 2014
Ions in solution: Density corrected density functional theory (DC-DFT) journal May 2014
Perspective: Fifty years of density-functional theory in chemical physics journal May 2014
Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations journal May 2014
Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model journal July 2014
Average local ionization energy generalized to correlated wavefunctions journal August 2014
Robust and efficient variational fitting of Fock exchange journal September 2014
Towards improved local hybrid functionals by calibration of exchange-energy densities journal November 2014
Density-functional errors in ionization potential with increasing system size journal May 2015
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states journal September 2015
How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations? journal October 2015
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method journal November 2015
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies journal February 2016
On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies journal May 2016
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Perspective: Fundamental aspects of time-dependent density functional theory journal June 2016
Generalized average local ionization energy and its representations in terms of Dyson and energy orbitals journal August 2016
Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine journal August 2016
The shell model for the exchange-correlation hole in the strong-correlation limit journal September 2016
Analytic second derivatives from auxiliary density perturbation theory
  • Delgado-Venegas, Rogelio Isaac; Mejía-Rodríguez, Daniel; Flores-Moreno, Roberto
  • The Journal of Chemical Physics, Vol. 145, Issue 22 https://doi.org/10.1063/1.4971292
journal December 2016
Improved method for generating exchange-correlation potentials from electronic wave functions journal February 2017
Exchange functionals based on finite uniform electron gases journal March 2017
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT journal December 2017
Exact exchange-correlation potentials of singlet two-electron systems journal October 2017
Uniform magnetic fields in density-functional theory journal January 2018
B97-3c: A revised low-cost variant of the B97-D density functional method journal February 2018
Multiconfigurational short-range density-functional theory for open-shell systems journal June 2018
Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors journal June 2018
Assessment of interaction-strength interpolation formulas for gold and silver clusters journal April 2018
Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory journal May 2018
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional journal June 2018
Density functional approximations for orbital energies and total energies of molecules and solids journal August 2018
Generalized Kohn–Sham iteration on Banach spaces journal October 2018
Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn journal September 2018
A local tensor that unifies kinetic energy density and vorticity in density functional theory journal October 2018
Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation journal November 2018
Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory? journal October 2018
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science journal November 2018
Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach journal November 2018
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density journal February 2019
Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation journal March 2019
Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals journal May 2019
Adventures in DFT by a wavefunction theorist journal October 2019
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
  • Kjellgren, Erik Rosendahl; Hedegård, Erik Donovan; Jensen, Hans Jørgen Aagaard
  • The Journal of Chemical Physics, Vol. 151, Issue 12 https://doi.org/10.1063/1.5119312
journal September 2019
Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory journal November 2019
Long-range-corrected multiconfiguration density functional with the on-top pair density journal March 2020
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems journal March 2020
The ORCA quantum chemistry program package journal June 2020
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations journal May 2020
Relativistic short-range exchange energy functionals beyond the local-density approximation journal June 2020
The Molpro quantum chemistry package journal April 2020
Q uantum ESPRESSO toward the exascale journal April 2020
P si4 1.4: Open-source software for high-throughput quantum chemistry journal May 2020
Recent developments in the P y SCF program package journal July 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory journal April 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications journal April 2020
Analytic gradients for state-averaged multiconfiguration pair-density functional theory journal July 2020
A weight-dependent local correlation density-functional approximation for ensembles journal June 2020
Relativistic local hybrid functionals and their impact on 1s core orbital energies journal June 2020
Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals journal July 2020
Dyson-orbital concepts for description of electrons in molecules journal August 2020
From orbitals to observables and back journal August 2020
Isoenergetic two-photon excitation enhances solvent-to-solute excited-state proton transfer journal December 2020
Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy journal January 2021
Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms journal December 2020
A reformulation of time-dependent Kohn–Sham theory in terms of the second time derivative of the density journal May 2021
r 2 SCAN-3c: A “Swiss army knife” composite electronic-structure method journal February 2021
Ensemble generalized Kohn–Sham theory: The good, the bad, and the ugly journal March 2021
Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum journal April 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings journal April 2021
Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density journal June 2021
Requirements for an accurate dispersion-corrected density functional journal June 2021
Numerically stable optimized effective potential method with standard Gaussian basis sets journal August 2021
Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes journal August 2021
Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues journal October 2021
Density functionals with spin-density accuracy for open shells journal March 2022
Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms journal January 2020
Nearsightedness of electronic matter journal August 2005
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics journal March 2009
Understanding band gaps of solids in generalized Kohn–Sham theory journal March 2017
Doubly hybrid density functionals that correctly describe both density and energy for atoms journal February 2018
Describing strong correlation with fractional-spin correction in density functional theory journal September 2018
Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential journal November 2018
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories journal January 2021
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional journal August 2021
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An approximate exchange-correlation hole density as a functional of the natural orbitals journal February 2002
Performance of the OPBE exchange-correlation functional journal December 2004
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Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H 2 molecule journal November 2013
The coupling constant averaged exchange–correlation energy density journal October 2015
Challenging the Lieb–Oxford bound in a systematic way journal January 2016
Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane journal January 2016
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Application of the coupled-cluster CC( P ; Q ) approaches to the magnesium dimer journal January 2019
On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem journal May 2019
Efficient evaluation of three-centre two-electron integrals over London orbitals journal March 2020
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals journal October 2013
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Wave-function inspired density functional applied to the H 2 /${{\rm{H}}}_{2}^{+}$ challenge journal July 2016
A robust algorithm for k-point grid generation and symmetry reduction journal June 2019
Towards efficient description of type-C London dispersion forces between low-dimensional metallic nanostructures journal November 2021
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations journal September 2017
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Thermal Properties of the Inhomogeneous Electron Gas journal March 1965
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Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description journal September 2020
Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons journal January 2021
Double excitations in molecules from ensemble density functionals: Theory and approximations journal August 2021
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Electron densities in search of Hamiltonians journal September 1982
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Rayleigh-Ritz variational principle for ensembles of fractionally occupied states journal April 1988
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Density-functional theory of many-electron systems subjected to time-dependent electric and magnetic fields journal August 1988
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Exchange holes in inhomogeneous systems: A coordinate-space model journal April 1989
Symmetry in density-functional theory journal April 1993
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients journal June 1993
Exchange-correlation potential with correct asymptotic behavior journal April 1994
Exact Kohn-Sham scheme based on perturbation theory journal July 1994
Magnetic-field density-functional theory journal October 1994
Self-consistent approximation to the Kohn-Sham exchange potential journal March 1995
Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential journal March 1995
Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory journal June 1995
Local and nonlocal relativistic exchange-correlation energy functionals: Comparison to relativistic optimized-potential-model results journal October 1995
Expression of the exact electron-correlation-energy density functional in terms of first-order density matrices journal September 1995
Correlation-energy density-functional formulas from correlating first-order density matrices journal September 1995
Excitation energies from density-functional orbital energies journal December 1995
Generalized gradient approximation for the relativistic exchange-only energy functional journal March 1996
Systematic study of the Ib diatomic moleculesCu2,Ag2, andAu2using advanced relativistic density functionals journal June 1999
Strictly correlated electrons in density-functional theory journal January 1999
Strong-interaction limit of density-functional theory journal December 1999
Long-range–short-range separation of the electron-electron interaction in density-functional theory journal December 2004
Time-dependent density-matrix-functional theory journal January 2007
Necessary and sufficient conditions for the N -representability of density functionals journal February 2007
Strictly correlated electrons in density-functional theory: A general formulation with applications to spherical densities journal April 2007
Adiabatic connection in density-functional theory: Two electrons on the surface of a sphere journal June 2007
Cu63andAu197nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange journal September 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
Existence of a density functional for an intrinsic state journal September 2008
Stretched hydrogen molecule from a constrained-search density-functional perspective journal October 2009
Adiabatic connection at negative coupling strengths journal January 2010
Well-behaved coarse-grained model of density-functional theory journal July 2010
Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications journal September 2010
Progress at the interface of wave-function and density-functional theories journal April 2011
Nonanalyticity of the optimized effective potential with finite basis sets journal May 2012
Optimal-transport formulation of electronic density-functional theory journal June 2012
Choice of basic variables in current-density-functional theory journal December 2012
Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle journal June 2013
Current densities in density-functional theory journal September 2013
FermionN-representability for prescribed density and paramagnetic current density journal January 2014
Comparative studies of density-functional approximations for light atoms in strong magnetic fields journal August 2014
Coulomb potentials and Taylor expansions in time-dependent density-functional theory journal June 2016
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals journal November 2017
Density-functional theory for internal magnetic fields journal January 2018
Density–wave-function mapping in degenerate current-density-functional theory journal February 2018
Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles journal August 2018
Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density journal December 2018
Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods journal January 2019
Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory journal May 2019
Kinetic energy density of nearly free electrons. I. Response functionals of the external potential journal September 2019
Kinetic energy density of nearly free electrons. II. Response functionals of the electron density journal September 2019
Accurate optical spectra of solids from pure time-dependent density functional theory journal March 2020
Meta-GGA performance in solids at almost GGA cost journal September 2020
Fully algebraic and self-consistent effective dynamics in a static quantum embedding journal February 2021
Householder-transformed density matrix functional embedding theory journal July 2021
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Muffin-tin orbitals and the total energy of atomic clusters journal March 1977
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Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
General operator ground-state expectation values in the Hohenberg-Kohn-Sham density-functional formalism journal May 1983
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal June 1986
Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields journal June 1988
Diamagnetic susceptibility of a dense electron gas journal February 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Tight-binding models and density-functional theory journal June 1989
High-precision sampling for Brillouin-zone integration in metals journal August 1989
Self-consistently determined properties of solids without band-structure calculations journal October 1991
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations journal October 1993
Periodic boundary conditions in ab initio calculations journal February 1995
Generalized Kohn-Sham schemes and the band-gap problem journal February 1996
Orbital-free kinetic-energy density functionals with a density-dependent kernel journal December 1999
Structure optimization ofYBa2Cu3O7and its influence on phonons and Fermi surface journal October 1999
Fractional van der Waals interaction between thin metallic films journal January 2000
Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B 60 , 16 350 (1999)] journal August 2001
Molecular tests of the random phase approximation to the exchange-correlation energy functional journal October 2001
Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems journal February 2002
Inhomogeneous Electron Gas journal March 1973
Mapping from current densities to vector potentials in time-dependent current density functional theory journal November 2004
Time-dependent current-density-functional theory for the metallic response of solids journal April 2005
Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theory journal May 2005
Conserving approximations in time-dependent density functional theory journal December 2005
Fractional charge perspective on the band gap in density-functional theory journal March 2008
Calculation of the lattice constant of solids with semilocal functionals journal February 2009
Assessing the performance of recent density functionals for bulk solids journal April 2009
Continuum mechanics for quantum many-body systems: Linear response regime journal May 2010
Strictly correlated uniform electron droplets journal May 2011
Toward an orbital-free density functional theory of transition metals based on an electron density decomposition journal January 2012
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials journal December 2012
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations journal October 2013
Density matrix embedding from broken symmetry lattice mean fields journal January 2014
Wigner localization in quantum dots from Kohn-Sham density functional theory without symmetry breaking journal March 2014
Angular momentum dependent orbital-free density functional theory: Formulation and implementation journal April 2014
Momentum density and Compton profile of the inhomogeneous interacting electronic system. I. Formalism journal June 1974
Koopmans-compliant functionals and their performance against reference molecular data journal August 2014
Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation journal January 2015
Reply to “Comment on ‘Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation’ ” journal September 2015
Connection formulas for thermal density functional theory journal May 2016
Crystallization processes in the phase change material Ge 2 Sb 2 Te 5 : Unbiased density functional/molecular dynamics simulations journal October 2016
Photoemission spectra from reduced density matrices: The band gap in strongly correlated systems journal October 2016
Error estimates for density-functional theory predictions of surface energy and work function journal December 2016
U ( 1 ) × SU ( 2 ) gauge invariance made simple for density functional approximations journal July 2017
Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective journal December 2017
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO journal January 2018
Microhartree precision in density functional theory calculations journal April 2018
Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer journal July 2018
A simple generalized gradient approximation for the noninteracting kinetic energy density functional journal July 2018
Deorbitalized meta-GGA exchange-correlation functionals in solids journal September 2018
Spin-current density-functional theory for a correct treatment of spin-orbit interactions and its application to topological phase transitions journal November 2018
Status of free-energy representations for the homogeneous electron gas journal May 2019
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems journal February 2009
Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions journal May 2009
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal June 2009
Nonlocal van der Waals Density Functional Made Simple journal August 2009
Linear Continuum Mechanics for Quantum Many-Body Systems journal August 2009
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method journal December 2010
Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids journal July 2011
Exact Conditions in Finite-Temperature Density-Functional Theory journal October 2011
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory journal November 2012
Origin of the Energy Barrier to Chemical Reactions of O 2 on Al(111): Evidence for Charge Transfer, Not Spin Selection journal November 2012
Strong Correlation in Kohn-Sham Density Functional Theory journal December 2012
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies journal March 2013
Understanding and Reducing Errors in Density Functional Calculations journal August 2013
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations journal February 2014
Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential journal September 2014
Fast and Accurate Quantum Molecular Dynamics of Dense Plasmas Across Temperature Regimes journal October 2014
Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density journal February 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials journal August 2015
Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional journal September 2015
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation journal September 2016
Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory journal July 2017
Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster journal December 2017
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions journal January 2018
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions journal February 2018
Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States journal July 2019
Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions journal July 2019
Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems journal June 2020
Mott Metal-Insulator Transition from Steady-State Density Functional Theory journal November 2020
Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation Theorem journal December 2020
Phase Diagram of a Deep Potential Water Model journal June 2021
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy journal December 1982
Density-Functional Theory of the Energy Gap journal November 1983
Density-Functional Theory for Time-Dependent Systems journal March 1984
Density-functional theory in strong magnetic fields journal November 1987
Finite-difference-pseudopotential method: Electronic structure calculations without a basis journal February 1994
Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms journal April 1996
The Sham-Schlüter Equation in Time-Dependent Density-Functional Theory journal May 1996
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory journal September 1996
Generalized Gradient Approximation Made Simple journal October 1996
Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory journal December 1999
New KS Method for Molecules Based on an Exchange Charge Density Generating the Exact Local KS Exchange Potential journal December 1999
Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit journal May 2000
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory journal May 2000
Exact Exchange-Correlation Treatment of Dissociated H 2 in Density Functional Theory journal September 2001
Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States journal January 2002
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory journal July 2003
Potential Functionals: Dual to Density Functionals and Solution to the v -Representability Problem journal April 2004
Van der Waals Density Functional for General Geometries journal June 2004
Nonempirical Construction of Current-Density Functionals from Conventional Density-Functional Approximations journal November 2005
Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals journal February 2006
Exact-Exchange Spin-Current Density-Functional Theory journal July 2006
New Determination of the Fine Structure Constant from the Electron g Value and QED journal July 2006
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement journal February 2018
Dielectric-dependent hybrid functionals for heterogeneous materials journal July 2019
Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data journal November 2020
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations journal June 2021
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation journal November 2019
Nobel Lecture: Quantum chemical models journal October 1999
Real-space mesh techniques in density-functional theory journal October 2000
Orbital-dependent density functionals: Theory and applications journal January 2008
How precise are measurements of unit-cell dimensions from single crystals? journal August 2000
Embedding-theory-based simulations using experimental electron densities for the environment journal July 2020
Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found journal April 2020
Insights into Current Limitations of Density Functional Theory journal August 2008
More Is Different journal August 1972
Reproducibility in density functional theory calculations of solids journal March 2016
Density functional theory is straying from the path toward the exact functional journal January 2017
Comment on “Density functional theory is straying from the path toward the exact functional” journal May 2017
Response to Comment on “Density functional theory is straying from the path toward the exact functional” journal May 2017
Pushing the frontiers of density functionals by solving the fractional electron problem journal December 2021
Time-dependent generalized Kohn–Sham theory journal July 2018
Performance of the constrained minimization of the total energy in density functional approximations: the electron repulsion density and potential journal June 2018
Optimal power series expansions of the Kohn–Sham potential journal October 2018
Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters book July 2006
First-Principles Insights into Plasmon-Induced Catalysis journal April 2021
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
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal May 2008
Addressing failures in exascale computing journal March 2014
Orbital-free density functional theory for materials research journal January 2018
Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research journal November 2007
DFTK: A Julian approach for simulating electrons in solids journal May 2021
Accurate Description of Catalytic Selectivity: Challenges and Opportunities for the Development of Density Functional Approximations journal November 2021
Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals journal October 2020
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review journal April 2019
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds journal October 2021
Multimarginal Optimal Transport Maps for One–dimensional Repulsive Costs journal April 2015

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
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Molecular Properties
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