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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 …
Two-electron reduced density matrix as the basic variable in many-electron quantum chemistry and physics
When Schrödinger1 derived the now-famous equation bearing his name in 1925, new
possibilities emerged for the theoretical and computational prediction of energies and …
possibilities emerged for the theoretical and computational prediction of energies and …
Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms
The vibronic couplings for the phenoxyl/phenol and the benzyl/toluene self-exchange
reactions are calculated with a semiclassical approach, in which all electrons and the …
reactions are calculated with a semiclassical approach, in which all electrons and the …
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 …
Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
Using the method of self-consistent field metadynamics, we locate some of the low-energy
solutions to the Hartree–Fock (HF) equations on LiF and O 3. The located solutions …
solutions to the Hartree–Fock (HF) equations on LiF and O 3. The located solutions …
Nuclear–electronic orbital time-dependent configuration interaction method
Combining real-time electronic structure with the nuclear–electronic orbital (NEO) method
has enabled the simulation of complex nonadiabatic chemical processes. However …
has enabled the simulation of complex nonadiabatic chemical processes. However …
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
T Ishimoto, M Tachikawa… - International Journal of …, 2009 - Wiley Online Library
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 …
(MC_MO) method, which can take into account of the quantum effect of light particles, such …
Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation
We review a recent development in a rigorous non‐Born–Oppenheimer method, ie, nuclear
orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic …
orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic …
Graph-|Q⟩⟨C|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure
The accurate determination of chemical properties is known to have a critical impact on
multiple fundamental chemical problems but is deeply hindered by the steep algebraic …
multiple fundamental chemical problems but is deeply hindered by the steep algebraic …
Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes
Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …