Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Toward a correct treatment of core properties with local hybrid functionals
M Haasler, TM Maier, M Kaupp - Journal of Computational …, 2023 - Wiley Online Library
In local hybrid functionals (LHs), a local mixing function (LMF) determines the position‐
dependent exact‐exchange admixture. We report new LHs that focus on an improvement of …
dependent exact‐exchange admixture. We report new LHs that focus on an improvement of …
Development of linear-scaling relativistic quantum chemistry covering the periodic table
H Nakai - Bulletin of the Chemical Society of Japan, 2021 - academic.oup.com
Abstract This Award Account focuses on the author's studies on the theoretical
developments of two-component (2c) relativistic quantum chemistry calculations for large …
developments of two-component (2c) relativistic quantum chemistry calculations for large …
Beyond Electrons: Correlation and Self‐Energy in Multicomponent Density Functional Theory
Abstract Post‐Kohn‐Sham methods are used to evaluate the ground‐state correlation
energy and the orbital self‐energy of systems consisting of multiple flavors of different …
energy and the orbital self‐energy of systems consisting of multiple flavors of different …
Range Separation Method for Density Functional Theory Based on Two-Electron Infinite-Order Two-Component Hamiltonian
C Takashima, H Nakai - Journal of chemical theory and …, 2024 - ACS Publications
The range separation method for density functional theory (DFT) was extended to a two-
component relativistic theory based on the unitary transformation of one-and two-electron …
component relativistic theory based on the unitary transformation of one-and two-electron …
[HTML][HTML] Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory
This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the
spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate …
spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate …
RAQET: Large‐scale two‐component relativistic quantum chemistry program package
The Relativistic And Quantum Electronic Theory (RAQET) program is a new software
package, which is designed for large‐scale two‐component relativistic quantum chemical …
package, which is designed for large‐scale two‐component relativistic quantum chemical …
Efficient semi-numerical implementation of relativistic exact exchange within the infinite-order two-component method using a modified chain-of-spheres method
We present an efficient implementation of relativistic exact exchange within the infinite-order
two-component method (IOTC) by employing a state-of-the-art seminumerical integration …
two-component method (IOTC) by employing a state-of-the-art seminumerical integration …
Relativistic local hybrid functionals and their impact on 1s core orbital energies
In this work, we report the first relativistic density functional theory calculations using
relativistic local hybrid functionals. Besides outlining the construction of relativistic local …
relativistic local hybrid functionals. Besides outlining the construction of relativistic local …
Metal–ligand bonding situation in ruthenophanes containing multibridged cyclophanes
Cation− π interactions in a set of ruthenophanes [Ru (η6-C n H n)(NH3) 3] 2+(n= 16, 18, 20,
22, and 24)(1–9), containing multibridged cyclophanes as ligands, including [2.2] …
22, and 24)(1–9), containing multibridged cyclophanes as ligands, including [2.2] …