Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
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 …
mechanically with either density functional theory or wave function based methods. In …
Born–Oppenheimer and non-Born–Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians
Since the early work of Hylleraas on the helium atom, 1 it has been common knowledge that,
to accurately account for the interaction between the electrons in an atom or a molecule …
to accurately account for the interaction between the electrons in an atom or a molecule …
[图书][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework
F Pavošević, T Culpitt… - Journal of chemical …, 2018 - ACS Publications
The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …
typically protons, quantum mechanically on the same level with molecular orbital …
Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum …
Nuclear quantum effects play a crucial role in many chemical and biological systems
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods
The simulation of nuclear quantum effects (NQEs) is crucial for an accurate description of
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …
Constrained nuclear-electronic orbital density functional theory with a dielectric continuum solvent model
X Xu - The Journal of Physical Chemistry A, 2023 - ACS Publications
Solvent effects are crucial for simulating chemical and biological processes in solutions. The
continuum solvation model is widely used for incorporating solvent effects with different …
continuum solvation model is widely used for incorporating solvent effects with different …
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 …