Related papers: Recovering Exact Vibrational Energies Within a Pha…
We investigate the structure of a prototypical two-state conical intersection (BeH$_2$) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born-Oppenheimer framework. By parameterizing the electronic…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
From the semi-empirical formalisms of Bohr-Mottelson, a new model, based on the effect of beta- and gamma- head energies and the variable moment of inertia, was developed to calculate the ground state rotational band of almost all deformed…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
Phase retrieval is a prevalent problem in digital signal processing and experimental physics that consists of estimating a complex signal from magnitude measurements. This paper expands the classical phase retrieval framework to electric…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
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…
An exactly separable version of the Bohr Hamiltonian is developed using a potential of the form u(beta)+u(gamma)/beta^2, with the Davidson potential u(beta)= beta^2 + beta_0^4/beta^2 (where beta_0 is the position of the minimum) and a stiff…
We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…
Concise, accurate descriptions of physical systems through their conserved quantities abound in the natural sciences. In data science, however, current research often focuses on regression problems, without routinely incorporating…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schr\"{o}dinger equation, EF…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
In a recent work (Phys.Rev.C84, 044321, 2011) M.J. Ermamatov and P.R. Fraser have studied rotational and vibrational excited states of axially symmetric nuclei within the Bohr Hamiltonian with different mass parameters. However, the energy…
Phase retrieval is at the heart of adaptive optics and modern high-resolution imaging. Without phase information, optical systems are limited to intensity-only measurements, hindering full reconstruction of object structures and wavefront…
Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…
We propose a new quantum computational way of obtaining a ground-state energy and expectation values of observables of interacting Hamiltonians. It is based on the combination of the adiabatic quantum evolution to project a ground state of…
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)…