Related papers: An optimized algebraic basis for molecular potenti…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…
This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite…
The Morse potential quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent states similar to…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent…
We present a symmetry-adapted version of the vibron model and discuss an application to D_{3h} triatomic molecules: H_3^+, Be_3 and Na_3^+.
Due to one of the most representative contributions to the energy in diatomic molecules being the vibrational, we consider the generalized Morse potential (GMP) as one of the typical potential of interaction for one-dimensional microscopic…
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…
Data analysis of the next generation effective antineutrino mass measurement experiment KATRIN requires reliable knowledge of systematic corrections. In particular, the width of the daughter molecular ion excitation spectrum rovibrational…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute…
In this report, we propose a novel quantum diagonalization algorithm based on the optimization of variational quantum circuits. Diagonalizing a quantum state is a fundamental yet computationally challenging task in quantum information…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…