相关论文: An optimized algebraic basis for molecular potenti…

Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…

Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…

Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…

A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3)…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…

Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…

The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…

This is the second article in which we study the rotating Morse potential model for diatomic molecules using the tridiagonal J-matrix approach. Here, we improve further the accuracy of computing the bound states and resonance energies for…

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…

Interacting dipole ($p$) bosons along with scalar ($s$) bosons, based on the ideas drawn from the interacting boson model of atomic nuclei, led to the development of the vibron model based on $U(4)$ spectrum generating algebra for diatomic…

The system of two $Q$-deformed oscillators coupled so that the total Hamiltonian has the su$_Q$(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the…

We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential.…

We review the essentials of the formalism of quantum mechanics based on a deformed Heisenbeg algebra, leading to the existence of a minimal length scale. We compute in this context, the energy spectra of the pseudoharmonic oscillator and…

Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…

We present a generalized equations-of-motion method that efficiently calculates energy spectra and matrix elements for algebraic models. The method is applied to a 5-dimensional quartic oscillator that exhibits a quantum phase transition…

We describe a multi-scale resolution approach to analyzing problems in Quantum Mechanics using Daubechies wavelet basis. The expansion of the wavefunction of the quantum system in this basis allows a natural interpretation of each basis…

Quantum sensitivity is an important issue in the field of quantum metrology where sub-Planck scale structures play crucial role in the Heisenberg limited measurement. We investigate the mesoscopic superposition structures, particularly for…

In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…

We have recently seen the first plausible claims for quantum advantage using sampling problems such as random circuit sampling and Gaussian boson sampling. The obvious next step is to channel the potential quantum advantage to solving…