Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
M Reiher - Israel Journal of Chemistry, 2022 - Wiley Online Library
Solving the electronic Schrödinger equation for changing nuclear coordinates provides
access to the Born‐Oppenheimer potential energy surface. This surface is the key starting …
access to the Born‐Oppenheimer potential energy surface. This surface is the key starting …
The ELF perspective of chemical bonding
Y Grin, A Savin, B Silvi - The Chemical Bond: Fundamental …, 2014 - Wiley Online Library
The electron localization function (ELF) identifies regions of space that can be associated
with electron pairs. It is usually obtained from quantum mechanical calculations, and helps …
with electron pairs. It is usually obtained from quantum mechanical calculations, and helps …
The fourth age of quantum chemistry: molecules in motion
Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector …
We elaborate on the theory for the variational solution of the Schrödinger equation of small
atomic and molecular systems without relying on the Born–Oppenheimer paradigm. The all …
atomic and molecular systems without relying on the Born–Oppenheimer paradigm. The all …
Pre-Born–Oppenheimer molecular structure theory
E Mátyus - Molecular Physics, 2019 - Taylor & Francis
ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a
quantum system as a whole, including the electrons and the atomic nuclei on the same …
quantum system as a whole, including the electrons and the atomic nuclei on the same …
Exact quantum dynamics developments for floppy molecular systems and complexes
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular
dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy …
dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy …
Determining Factors for the Accuracy of DMRG in Chemistry
SF Keller, M Reiher - arxiv preprint arxiv:1401.5497, 2014 - arxiv.org
The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the
accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical …
accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical …
Studying chemical reactivity in a virtual environment
MP Haag, M Reiher - Faraday discussions, 2014 - pubs.rsc.org
Chemical reactivity of a set of reactants is determined by its potential (electronic) energy
(hyper) surface. The high dimensionality of this surface renders it difficult to efficiently …
(hyper) surface. The high dimensionality of this surface renders it difficult to efficiently …
Quantum Definition of Molecular Structure
Molecular structure, a key concept of chemistry, has remained elusive from the perspective
of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a …
of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a …
Extracting elements of molecular structure from the all-particle wave function
Structural information is extracted from the all-particle (non-Born–Oppenheimer) wave
function by calculating radial and angular densities derived from n-particle densities. As a …
function by calculating radial and angular densities derived from n-particle densities. As a …