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 …

The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …

The calculation of excited states in multicomponent systems, in which more than one type of
particle is described quantum mechanically, is important for a wide range of applications in …

The nuclear-electronic orbital (NEO) framework enables computationally practical coupled
cluster calculations of multicomponent molecular systems, in which all electrons and …

A model-potential approach to calculating positron-molecule binding energies and
annihilation rates is developed. Unlike existing ab initio calculations, which have mostly …

Multicomponent systems are defined as chemical systems that require a quantum
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …

The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on
the same level as the electrons and includes nonadiabatic effects between the electrons and …

This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of
photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that …

The nuclear-electronic orbital (NEO) method treats electrons and select nuclei quantum
mechanically on the same level to extend beyond the Born-Oppenheimer approximation …

Multicomponent density functional theory (DFT) methods have been developed to treat two
types of particles, such as electrons and nuclei, quantum mechanically at the same level. In …