相关论文: An optimized algebraic basis for molecular potenti…
The pseudoharmonic oscillator potential is studied in non relativistic quantum mechanics with a generalized uncertainty principle characterized by the existence of a minimal length scale. By using a perturbative approach, we analytically…
We provide a method to compute the pure magnets of the action of a diagonalizable monoid scheme on itself. This is described in terms of minimal generators of the sharp monoid obtained quotienting by the face of invertible elements. In…
We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
We present error mitigation (EM) techniques for noisy intermediate-scale quantum computers (QC) based on density matrix purification and perturbative corrections to the target energy. We incorporate this scheme into the variational quantum…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
A new spectrum generating algebra for a unified description of rotations and vibrations in polyatomic molecules is introduced. An application to nonlinear X$_3$ molecules shows that this model (i) incorporates exactly the relevant point…
We compute the quantum work distribution for a driven Morse oscillator. To this end, we solve the time-dependent dynamics for a scale-invariant process, from which the exact expressions for the transition probabilities are found. Special…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
We propose a method for reconstruction of the density matrix from measurable time-dependent (probability) distributions of physical quantities. The applicability of the method based on least-squares inversion is - compared with other…
A two-parameter quantum algebra $U_{qp}({\rm u}_2)$ is briefly investigated in this paper. The basic ingredients of a model based on the $U_{qp}({\rm u}_2)$ symmetry, the $qp$-rotator model, are presented in detail. Some general tendencies…
The energy spectra of mesoscopic, i.e. few-body quantum systems are of great interest in several areas of physics such as nuclear physics, cluster physics or magnetism. One way to obtain an approximate spectrum is to diagonalize with…
We argue that several potentials proposed recently for the analysis of the vibrational-rotational spectra of diatomic molecules and their thermodynamic properties exhibit a flaw. One can easily show that the parameters $D_e $ and $r_e$ in…