List of works - Yasuhiro Ikabata

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

scientific article published in 2021

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

scientific article published in January 2015

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

scientific article published on 23 August 2019

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

scientific article published on 01 August 2018

Extension and acceleration of relativistic density functional theory based on transformed density operator

scientific article published on 01 April 2019

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

scientific article published in September 2012

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

scientific article published on 09 February 2011

Local response dispersion method in periodic systems: Implementation and assessment

scientific article published on 08 December 2014

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

scientific article published on 01 July 2019

Machine-learned electron correlation model based on frozen core approximation

scientific article published on 01 November 2020

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

scientific article published on 8 June 2017

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

scientific article published on 01 May 2018

RAQET: Large-scale two-component relativistic quantum chemistry program package

scientific article published on 20 September 2018

Relativistic local hybrid functionals and their impact on 1s core orbital energies

scientific article published on 01 June 2020

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

scientific article published on 01 November 2019

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

scientific article published on 01 June 2018

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

scientific article published on 27 March 2020

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies

scientific article published in October 2016

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

scientific article

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method

scientific article published on 01 April 2020

List of works by Yasuhiro Ikabata