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 …
Gaussians for Electronic and Rovibrational Quantum Dynamics
The assumptions underpinning the adiabatic Born–Oppenheimer (BO) approximation are
broken for molecules interacting with attosecond laser pulses, which generate complicated …
broken for molecules interacting with attosecond laser pulses, which generate complicated …
Oscillator strengths and interstate transition energies involving 2S and 2P states of the Li atom
We report high accuracy calculations of the ground and excited doublet S and P states of
lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1 s 2 ns …
lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1 s 2 ns …
[HTML][HTML] Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born …
In this work, we describe a computer program called ATOM-MOL-nonBO for performing
bound state calculations of small atoms and molecules without assuming the Born …
bound state calculations of small atoms and molecules without assuming the Born …
H3+ as a five-body problem described with explicitly correlated Gaussian basis sets
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the
molecular Schrödinger equation with particular attention to the simplest polyatomic system …
molecular Schrödinger equation with particular attention to the simplest polyatomic system …
[HTML][HTML] Deformed explicitly correlated Gaussians
M Beutel, A Ahrens, C Huang, Y Suzuki… - The Journal of Chemical …, 2021 - pubs.aip.org
Deformed explicitly correlated Gaussian (DECG) basis functions are introduced, and their
matrix elements are calculated. All matrix elements can be calculated analytically in a closed …
matrix elements are calculated. All matrix elements can be calculated analytically in a closed …
Analytic matrix elements and gradients with shifted correlated Gaussians
DV Fedorov - Few-Body Systems, 2017 - Springer
Matrix elements between shifted correlated Gaussians of various potentials with several
form-factors are shown to be analytic. Their gradients with respect to the non-linear …
form-factors are shown to be analytic. Their gradients with respect to the non-linear …
Treating the motion of nuclei and electrons in atomic and molecular quantum mechanical calculations on an equal footing: Non-Born–Oppenheimer quantum …
Abstract The Born–Oppenheimer (BO) approximation is the bedrock of quantum mechanical
calculations of atomic and molecular systems. However, there are effects in these systems …
calculations of atomic and molecular systems. However, there are effects in these systems …
Nonrelativistic non-Born–Oppenheimer approach for calculating atomic and molecular spectra using all-particle explicitly correlated Gaussian functions
Very accurate calculations of atomic and molecular spectra require accounting for the
coupling of the motions of the nuclei and electrons. To fully account for the nucleus–electron …
coupling of the motions of the nuclei and electrons. To fully account for the nucleus–electron …
Optimization of the nonlinear parameters of the correlated Gaussian basis functions with imaginary-time propagation
K Varga - Physical Review A, 2019 - APS
An algorithm for optimizing the nonlinear parameters of all-electron explicitly correlated
Gaussian functions is presented. The approach uses the time-dependent variational …
Gaussian functions is presented. The approach uses the time-dependent variational …