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) …
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 …
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 …
Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method
This Letter proposes a density functional treatment based on the two-component relativistic
scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation …
scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation …
Picture-change correction in relativistic density functional theory
Relativistic quantum chemical calculations are performed based on one of two physical
pictures, namely the Dirac picture and the Schrödinger picture. With regard to the latter, the …
pictures, namely the Dirac picture and the Schrödinger picture. With regard to the latter, the …
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons
A practical electronic ground-and excited-state calculation method for lanthanide complexes
is proposed by introducing frozen core potential (FCP) approximation to 4 f electrons of a …
is proposed by introducing frozen core potential (FCP) approximation to 4 f electrons of a …
Large‐scale two‐component relativistic quantum‐chemical theory: Combination of the infinite‐order douglas–kroll–hess method with the local unitary transformation …
Large‐scale two‐component (2c) relativistic quantum‐chemical (RQC) theory is reviewed.
We briefly discuss the theories, advantages, and extensibilities of an overall linear‐scaling …
We briefly discuss the theories, advantages, and extensibilities of an overall linear‐scaling …
Extension of accompanying coordinate expansion and recurrence relation method for general‐contraction basis sets
An algorithm of the accompanying coordinate expansion and recurrence relation (ACE‐RR),
which is used for the rapid evaluation of the electron repulsion integral (ERI), has been …
which is used for the rapid evaluation of the electron repulsion integral (ERI), has been …
Relativistic frozen core potential scheme with relaxation of core electrons
This letter proposes a relaxation scheme for core electrons based on the frozen core
potential method at the infinite-order Douglas–Kroll–Hess level, called FCP-CR. The core …
potential method at the infinite-order Douglas–Kroll–Hess level, called FCP-CR. The core …
Relativistic effect on enthalpy of formation for transition-metal complexes
This Letter examines the enthalpy of formation for 12 transition metal diatomic molecules
and 23 transition metal complexes from the viewpoint of effect of the relativistic effect by …
and 23 transition metal complexes from the viewpoint of effect of the relativistic effect by …