TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

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 …

Nuclear quantum effects such as zero point energy play a critical role in computational
chemistry and often are included as energetic corrections following geometry optimizations …

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical
treatment of both electrons and protons. A major challenge has been the design of electron …

This work presents a general framework for deriving exact and approximate Newton self-
consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from …

We recently introduced [J. Chem. Phys. 2020, 152, 204103] the nuclear-electronic all-
particle density matrix renormalization group (NEAP-DMRG) method to solve the molecular …

Multicomponent density functional theory (DFT) allows the consistent quantum mechanical
treatment of both electrons and nuclei. Recently the epc17 electron-proton correlation …

We introduce the Nuclear-Electronic All-Particle Density Matrix Renormalization Group
(NEAP-DMRG) method for solving the time-independent Schrödinger equation …

An electron-nucleus Colle-Salvetti-type correlation functional for multicomponent density-
functional theory is proposed. We demonstrate that our correlation functional quantitatively …

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