Related papers: Nucleus-electron correlation revising molecular bo…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the…
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
We introduce the concept of the nucleon energy correlators, a set of novel objects that encode the microscopic details of a nucleon, such as the parton angular distribution in a nucleon, the collinear splitting to all orders, as well as the…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Correlations in the nuclear wave-function beyond the mean-field or Hartree-Fock approximation are very important to describe basic properties of nuclear structure. Various approaches to account for such correlations are described and…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Correlations in the nuclear wave-function beyond the mean-field or Hartree-Fock approximation are very important to describe basic properties of nuclear structure. Attempts are made to explore details of these correlations in exclusive…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
By applying the Born-Huang expansion, originally developed for coupled nucleus-electron systems, to the full nucleus-electron-photon Hamiltonian of non-relativistic quantum electrodynamics (QED) in the long-wavelength approximation, we…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…