Related papers: On the mathematical treatment of the Born-Oppenhei…
Philosophers have claimed that: (a) Born-Oppenheimer approximation methods for solving molecular Schr\"odinger equations violate the Heisenberg uncertainty relations; therefore, (b) `quantum chemistry' is not fully quantum; and (c)…
In our previous paper [J. Chem.Phys. {\bf 137}, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schr\"{o}dinger equation. In this Comment we suggest that the…
Nick Huggett, James Ladyman, and Karim Thebault (HLT) have presented a comprehensive article examining the Born-Oppenheimer Approximation (BOA). Their central objective is to challenge our position on the matter-namely, that the BOA…
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 footing. This approach is fundamentally different from the traditional quantum…
We explain why the conventional argument for deriving the time-dependent Born-Oppenheimer approximation is incomplete and review recent mathematical results, which clarify the situation and at the same time provide a systematic scheme for…
In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and…
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple alternative to the Born-Oppenheimer approximation is presented on…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
A generalized approach of the Born-Oppenheimer approximation is developed to analytically deal with the influence exercised by the spatial motion of atom's mass-center on a two-level atom in an optical ring cavity with a quantized…
We discuss a simple singular system in two dimension, two heavy particles interacting with a light particle via an attractive contact interaction. Although intuitively clear the actual application of the Born-Oppenheimer approximation to…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…
We analyze the quantum states of two atoms in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest neighbor tunneling, the equations of motion are conveniently…
This paper is an application of the ideas of the Born-Oppenheimer (or slow/fast) approximation in molecular physics and of the Isaacson (or short-wave) approximation in classical gravity to the canonical quantization of a perturbed…
We discuss a simple singular system in one dimension, two heavy particles interacting with a light particle via an attractive contact interaction. It is natural to apply Born-Oppenheimer approximation to this problem. We present a detailed…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We consider diatomic systems in which the kinetic energy of the electrons is treated in a simple relativistic model. The Born-Oppenheimer approximation is assumed. We investigate questions of stability, deducing bounds on the number $N$ of…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…