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

One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in…

We simulate the vibration of a violin bridge in a multi-query context using reduced basis techniques. The mathematical model is based on an eigenvalue problem for the orthotropic linear elasticity equation. In addition to the nine material…

A theory of vibrational energy relaxation based on a semiclassical treatment of the quantum master equation is presented. Using new results on the semiclassical expansion of dipole matrix elements, we show that in the classical limit the…

We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…

Diatomic molecular codes [arXiv:1911.00099] are designed to encode quantum information in the orientation of a diatomic molecule, allowing error correction from small torques and changes in angular momentum. Here, we directly study noise…

We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…

In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…

We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…

We propose a method for achieving highly efficient transfer between the vibrational states in a diatomic molecule. The process is mediated by strong laser pulses and can be understood in terms of light-induced potentials. In addition to…

In this work, we investigate the quantum dynamics of a particle subject to the Morse potential within the framework of Dunkl quantum mechanics. By employing the Dunkl derivative operator, which introduces reflection symmetry, we construct a…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

A two-parameter deformation of the Lie algebra u$_2$ is used, in conjunction with the rotor system and the oscillator system, to generate a model for rotation-vibration spectroscopy of molecules and nuclei.

The method reducing the solution of the Schroedinger equation for several types of power potentials to the solution of the eigenvalue problem for the infinite system of algebraic equations is developed. The finite truncation of this system…

Block encoding is a successful technique used in several powerful quantum algorithms. In this work we provide an explicit quantum circuit for block encoding a sparse matrix with a periodic diagonal structure. The proposed methodology is…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Quantum algebras are a mathematical tool which provides us with a class of symmetries wider than that of Lie algebras, which are contained in the former as a special case. After a self-contained introduction to the necessary mathematical…

Recently, it was predicted theoretically and verified experimentally that a pair of delayed and cross-polarized short laser pulses can create molecular ensembles with a well defined sense of rotation (clockwise or counterclockwise). Here we…

We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for…

We propose a new treatment for the quantum three-body problem. It is based on an expansion of the wave function on harmonic oscillator functions with different sizes in the Jacobi coordinates. The matrix elements of the Hamiltonian can be…

We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…