相关论文: Dual vibration configuration interaction (DVCI). A…

We study theoretically the quantum dynamics and spectroscopy of rovibrational polaritons formed in a model system composed of a single rovibrating diatomic molecule, which interacts with two degenerate, orthogonally polarized modes of an…

CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab…

Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

We formulate the concept of dominant interaction Hamiltonians to obtain an integrable approximation to the dynamics of an electron exposed to a strong laser field and an atomic potential leading to high harmonic generation. The concept…

Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…

Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…

The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…

We investigate the multi-photon resonance and multi-ion excitation in a single-mode cavity with identical vibrating ion-qubits, which enables the tripartite interaction among the internal states of ions, the cavity mode and the ions'…

Contact breaking and Hertzian interactions between grains can both give rise to nonlinear vibrational response of static granular packings. We perform molecular dynamics simulations at constant energy in 2D of frictionless bidisperse disks…

We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

By using Bohmian trajectory method, we investigate the dynamic interference in diatomic molecular high-order harmonic generation progress. It is demonstrated that the main characteristics of the molecular harmonic spectrum can be well…

A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…

Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the…

The recently reported deviations of selected non-yrast states in $^{110}$Cd from the expected spherical-vibrator behaviour, is addressed by means of an Hamiltonian with U(5) partial dynamical symmetry. The latter preserves the U(5) symmetry…

Recovering high-dimensional statistical structure from limited measurements is a fundamental challenge in hyperspectral imaging, where capturing full-resolution data is often infeasible due to sensor, bandwidth, or acquisition constraints.…

Double deeply virtual Compton scattering (DDVCS) is a very precise tool for the nucleon tomography. Its measurement requires high luminosity electron beams and precise dedicated detectors, since its amplitude is quite small in the…

In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…