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2018

Assessment of interaction-strength interpolation formulas for gold and silver clusters

Giarrusso, S., Gori-Giorgi, P., Della Sala, F. & Fabiano, E., 7 Apr 2018, In : Journal of Chemical Physics. 148, 13, 134106.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Ionization potential
Atomization
Precious metals
Silver
functionals

Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density

Gori-Giorgi, P. & Baerends, E. J., Jul 2018, In : European Physical Journal B. 91, 7, p. 1-10 10 p., 160.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Molecular orbitals
Carrier concentration
Molecules
Ionization potential
molecular orbitals

Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory

Seidl, M., Giarrusso, S., Vuckovic, S., Fabiano, E. & Gori-Giorgi, P., 28 Dec 2018, In : Journal of Chemical Physics. 149, 24, p. 1-5 5 p., 241101.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Density functional theory
communication
Communication
perturbation theory
density functional theory

Erratum: "Assessment of interaction-strength interpolation formulas for gold and silver clusters (Journal of Chemical Physics (2018)"

Giarrusso, S., Gori-Giorgi, P., Della Sala, F. & Fabiano, E., 21 Aug 2018, In : Journal of Chemical Physics. 149, 7, p. 1 1 p., 079902.

Research output: Contribution to JournalComment / Letter to the editorAcademic

Open Access
File
Hamiltonians
Silver
Gold
interpolation
Interpolation

Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Kooi, D. P. & Gori-Giorgi, P., Dec 2018, In : Theoretical Chemistry Accounts. 137, 12, p. 1-12 12 p., 166.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Discrete Fourier transforms
interpolation
Interpolation
flux density
Kinetic energy
Open Access
File
Density functional theory
density functional theory
Atoms
Molecules
Hydrogen

Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection

Vuckovic, S., Gori-Giorgi, P., Della Sala, F. & Fabiano, E., 7 Jun 2018, In : Journal of Physical Chemistry Letters. 9, 11, p. 3137-3142 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Molecular interactions
functionals
Density functional theory
Interpolation
Defects

Sum-rules of the response potential in the strongly-interacting limit of DFT

Giarrusso, S., Gori-Giorgi, P. & Giesbertz, K. J. H., Aug 2018, In : European Physical Journal B. 91, p. 1-6 6 p., 186.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Discrete Fourier transforms
sum rules
Density functional theory
density functional theory
Excitation energy
2017

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

Vuckovic, S., Levy, M. & Gori-Giorgi, P., 7 Dec 2017, In : Journal of Chemical Physics. 147, 21, p. 1-9 9 p., 214107.

Research output: Contribution to JournalArticleAcademicpeer-review

Potential energy
Discrete Fourier transforms
Density functional theory
Electrostatics
Interpolation

Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Grossi, J., Kooi, D. P., Giesbertz, K. J. H., Seidl, M., Cohen, A. J., Mori-Sánchez, P. & Gori-Giorgi, P., 12 Dec 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6089-6100 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Electron-electron interactions
Density functional theory
Statistics
statistics
density functional theory

Fully Nonlocal Exchange-Correlation Functionals from the Strong-coupling limit of Density Functional Theory

Vuckovic, S., 2017, 127 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT

Vuckovic, S., Irons, T. J. P., Wagner, L. O., Teale, A. M. & Gori-Giorgi, P., 2017, In : Physical Chemistry Chemical Physics. 19, 8, p. 6169-6183 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Discrete Fourier transforms
flux density
approximation
Gages
Interpolation

Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy

Vuckovic, S. & Gori-Giorgi, P., 6 Jul 2017, In : Journal of Physical Chemistry Letters. 8, 13, p. 2799-2805 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Chemical bonds
Ladders
functionals
Density functional theory
Electrostatics
2016

Asymptotic behavior of the electron density and the Kohn-Sham potential in case of a Kohn-Sham HOMO nodal plane

Gori-Giorgi, P., Gal, T. & Baerends, E. J., 27 Jan 2016, In : Molecular Physics. 114, 7-8, p. 1086-1097

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access

Challenging the Lieb-Oxford bound in a systematic way

Seidl, M., Vuckovic, S. & Gori-Giorgi, P., 18 Jan 2016, In : Molecular Physics. 114, 7-8, p. 1076-1085 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Wave functions
Electrons
Electron gas
Density functional theory
Carrier concentration

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Vuckovic, S., Irons, T., Savin, A., Teale, A. M. & Gori-Giorgi, P., 26 Apr 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2598-2610 13 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
functionals
interpolation
Interpolation
flux density
approximation

Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives

Fabiano, E., Gori-Giorgi, P., Seidl, M. W. J. & Della Sala, F., 6 Sep 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 4885-4896 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Benchmarking
interpolation
Interpolation
chemistry
interactions

The adiabatic strictly-correlated electron functional: kernel and exact properties

Lani, G., Di Marino, S., Gerolin, A., van Leeuwen, R. & Gori-Giorgi, P., 1 Mar 2016, In : Physical Chemistry Chemical Physics - PCCP. 18, p. 21092-21101 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
functionals
invariance
electrons
theorems
density functional theory
2015

Energy Density Functionals From the Strong-Interaction Limit of Density Functional Theory

Mirtschink, A. P., 2015

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File
Density functional theory
2014

Density Functional Theory for Strongly-Interacting Electrons

Malet Giralt, F., Mirtschink, A. P., Giesbertz, K. J. H. & Gori Giorgi, P., 2014, Many-Electron Approaches in Physics, Chemistry and Mathematics. Bach, V. & Delle Site, L. (eds.). 1 ed. Switzerland: Springer, p. 153-168

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Density functional theory
Electrons
Carrier concentration

Wigner Localization in Quantum Dots from Kohn-Sham Density Functional Theory Without Symmetry Breaking

Mendl, C. B., Malet Giralt, F. & Gori Giorgi, P., 2014, In : Physical Review B (Condensed Matter and Materials Physics). 89, p. 125106

Research output: Contribution to JournalArticleAcademicpeer-review

Semiconductor quantum dots
Density functional theory
broken symmetry
quantum dots
density functional theory
2013

Derivative Discontinuity in the Strong-Interaction Limit of Density-Functional Theory

Mirtschink, A. P., Seidl, M. & Gori Giorgi, P., 2013, In : Physical Review Letters. 111, 4 p., 126402.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
discontinuity
density functional theory
eigenvalues
derivation
energy

Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes

Malet, F., Mirtschink, A. P., Cremon, J. C., Reimann, S. M. & Gori Giorgi, P., 2013, In : Physical Review B (Condensed Matter and Materials Physics). 87, 11, 10 p., 115146.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Local density approximation
Semiconductor quantum wires
quantum wires
Density functional theory
density functional theory
2012

Energy Densities in the Strong-Interaction Limit of Density Functional Theory

Mirtschink, A., Seidl, M. & Gori Giorgi, P., 2012, In : Journal of Chemical Theory and Computation. 8, p. 3097-3107

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Gages
Density functional theory
flux density
density functional theory
Atoms

Optimal-transport formulation of electronic density-functional theory

Buttazzo, G., De Pascale, L. & Gori Giorgi, P., 2012, In : Physical Review A. 85, p. 062502 11 p., 062502.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
density functional theory
formulations
electronics
N electrons
mathematics

Strong Correlation in Kohn-Sham Density Functional Theory

Malet, F. & Gori Giorgi, P., 2012, In : Physical Review Letters. 109, p. 246402-1--5 5 p., 246402.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
density functional theory
approximation
electron scattering
flux density
electrons
2011

Strictly correlated uniform electron droplets

Rasanen, E., Seidl, M. & Gori Giorgi, P., 2011, In : Physical Review B (Condensed Matter and Materials Physics). 83, p. 195111 8 p., 195111.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Electrons
Coulomb interactions
functionals
Density functional theory
electrons
2010

Adiabatic connection at negative coupling strengths

Seidl, M. & Gori Giorgi, P., 2010, In : Physical Review A. 81, p. 012508 9 p., 012508.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
density functional theory
interpolation
electrons
orbitals
estimates

Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry

Gori Giorgi, P. & Seidl, M., 2010, In : Physical Chemistry Chemical Physics - PCCP. 12, p. 14405-14419 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Density functional theory
Physics
Electrons
Biophysics
Biochemistry