Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

7.1K
Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
7.1K
Reaction Quotient02:35

Reaction Quotient

54.3K
The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
54.3K
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

1.7K
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
1.7K
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

2.4K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
2.4K
Valence Bond Theory02:42

Valence Bond Theory

11.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.5K
Valence Bond Theory02:45

Valence Bond Theory

50.9K
Overview of Valence Bond Theory
50.9K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

On the Performance of QTP Functionals Applied to Second-Order Response Properties II: Dynamic Polarizability and Long-Range C<sub>6</sub> Coefficients.

The journal of physical chemistry. A·2026
Same author

Does correlated orbital theory improve PBE-like functionals?

The Journal of chemical physics·2026
Same author

Toward the "platinum standard" of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory.

The Journal of chemical physics·2026
Same author

cQTP25: A new exchange-correlation functional for core-electron ionization energy.

The Journal of chemical physics·2025
Same author

Benchmarking ionization potentials and electron affinities of potential photovoltaic molecules using DFT/QTP functionals and EOM-CC.

The Journal of chemical physics·2025
Same author

A Scientific Autobiography for Rodney J. Bartlett: From Elvis Presley Boulevard to the Quantum Theory Project.

The journal of physical chemistry. A·2025
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Mar 8, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K

Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?

Duminda S Ranasinghe1, Johannes T Margraf1, Yifan Jin1

  • 1Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

The Journal of Chemical Physics
|January 23, 2017
PubMed
Summary
This summary is machine-generated.

Density functional approximations (DFAs) can accurately predict ionization potentials. New functionals optimized for this and for reducing self-interaction errors show improved performance in various chemical tests.

More Related Videos

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

9.2K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K

Related Experiment Videos

Last Updated: Mar 8, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K
Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

9.2K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Kohn-Sham eigenvalues are often interpreted as vertical ionization potentials (IPs).
  • Density functional approximations (DFAs) are evaluated for fractionally charged systems to assess self-interaction errors (MSIEs).
  • Satisfying the IP theorem in DFAs is linked to mitigating MSIEs.

Purpose of the Study:

  • To demonstrate that optimizing DFAs for IPs also reduces MSIEs.
  • To introduce and test IP-optimized (CAM-QTP) and MSIE-optimized (rCAM-B3LYP) functionals.
  • To compare the performance of these new functionals against the parent CAM-B3LYP.

Main Methods:

  • Formal and numerical justification for interpreting Kohn-Sham eigenvalues as IPs.
  • Development and application of IP-optimized QTP functionals (reparameterized CAM-B3LYP).
  • Testing functionals on He2+ potential curves and evaluating MSIEs.

Main Results:

  • IP-optimized QTP functionals exhibit reduced MSIEs.
  • MSIE-optimized rCAM-B3LYP functionals show accurate orbital eigenvalues.
  • Both CAM-QTP and rCAM-B3LYP demonstrate improved dissociation limits, fundamental gaps, and thermochemical accuracy over CAM-B3LYP.

Conclusions:

  • Optimizing functionals for vertical ionization potentials effectively mitigates self-interaction errors.
  • The developed CAM-QTP and rCAM-B3LYP functionals offer enhanced accuracy for various chemical properties.
  • This work unifies the perspectives of IP prediction and MSIE reduction in DFAs.