In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …

The recently introduced coupled cluster (CC) downfolding techniques for reducing the
dimensionality of quantum many-body problems recast the CC formalism in the form of the …

The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …

Nuclear quantum effects such as zero-point energy and hydrogen tunneling play a central
role in many biological and chemical processes. The nuclear-electronic orbital (NEO) …

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 incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into
quantum chemistry calculations and molecular dynamics simulations is a longstanding …

The variational quantum eigensolver (VQE) algorithm combined with the unitary coupled
cluster (UCC) ansatz has been developed for the quantum computation of molecular …

Multicomponent quantum chemistry methods such as the nuclear-electronic orbital (NEO)
method allow the consistent quantum mechanical treatment of electrons and nuclei. The …

We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …