18 citations · 75 across the 8 of their papers we have counts for
8 papers
Discretized hierarchical equations of motion in mixed Liouville--Wigner space for two-dimensional vibrational spectroscopies of liquid water
Hideaki Takahashi, Yoshitaka Tanimura
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrationa…
Simulating two-dimensional correlation spectroscopies with third-order infrared and fifth-order infrared--Raman processes of liquid water
Hideaki Takahashi, Yoshitaka Tanimura
To investigate the possibility of measuring the intermolecular and intramolecular anharmonic coupling of balk water, we calculate third-order two-dimensional (2D) infrared (IR) spe…
Development of Nonlocal Kinetic-Energy Density Functional for the Hybrid QM/MM Interaction
Hideaki Takahashi
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy funct…
Development of Kinetic Energy Density Functional Using Response Function Defined on the Energy Coordinate
Hideaki Takahashi
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbit…
A Paradigm for Density Functional Theory Using Electron Distribution on the Energy Coordinate
Hideaki Takahashi
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives ri…
Open Quantum Dynamics Theory of Spin Relaxation: Application to SR and Low-Field NMR Spectroscopies
Hideaki Takahashi, Yoshitaka Tanimura
An open quantum system refers to a system, which is in turn coupled to an environment that can describe time irreversible dynamics through which the system evolves toward the therm…
A Simple and Effective Solution to the Constrained QM/MM Simulations
Hideaki Takahashi, Hiroyuki Kambe, Akihiro Morita
It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ens…
Density Functional Theory Based on the Electron Distribution on the Energy Coordinate
Hideaki Takahashi
We introduced a new electron density n(ε) by projecting the spatial electron density n(r) onto the energy coordinate ε defined with the external potential υ(r) of interest. Then, a…