Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …

The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …

In this work, we report a new methodology for nonadiabatic molecular dynamics calculations
within the extended tight-binding (xTB) framework. We demonstrate the applicability of the …

Abstract This Award Account focuses on the author's studies on the theoretical
developments of two-component (2c) relativistic quantum chemistry calculations for large …

We investigate the possibility of describing protein response effects on a chromophore
excitation by means of subsystem time-dependent density-functional theory (sTDDFT) in …

The present study implemented the divide‐and‐conquer time‐dependent density‐functional
tight‐binding (DC‐TDDFTB) code on a graphical processing unit (GPU). The DC method …

In this study, the divide-and-conquer (DC) method is extended to configuration-interaction
singles, time-dependent density functional, and symmetry-adapted cluster configuration …

The Relativistic And Quantum Electronic Theory (RAQET) program is a new software
package, which is designed for large‐scale two‐component relativistic quantum chemical …

The authors previously developed a divide-and-conquer (DC)-based non-local excited-state
calculation method for large systems using dynamical polarizability [Nakai and Yoshikawa …

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset
perturbation theorya) | The Journal of Chemical Physics | AIP Publishing Skip to Main Content …