Related papers: Time-dependent coupled cluster with orthogonal ada…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
Continuous follow-up of heart condition through long-term electrocardiogram monitoring is an invaluable tool for diagnosing some cardiac arrhythmias. In such context, providing tools for fast locating alterations of normal conduction…
We choose a complete set of square integrable functions as basis for the expansion of the wavefunction in configuration space such that the matrix representation of the nonrelativistic time-independent wave operator is tridiagonal and…
A triaxial rotor Hamiltonian with a rigidly aligned high-$j$ quasiparticle is treated by a time-dependent variational principle, using angular momentum coherent states. The resulting classical energy function have three unique critical…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
There have been assertions in the literature that the variational and unitary forms of coupled cluster theory lead to the same energy functional. Numerical evidence from previous authors was inconsistent with this claim, yet the small…
In this paper we propose an adaptive approach for clustering and visualization of data by an orthogonalization process. Starting with the data points being represented by a Markov process using the diffusion map framework, the method…
We describe a new adaptive timestep criterion for integrating gravitational motion, which uses the tidal tensor to estimate the local dynamical timescale and scales the timestep proportionally. This provides a better candidate for a truly…
Multivariate time series forecasting is crucial for various applications, such as financial investment, energy management, weather forecasting, and traffic optimization. However, accurate forecasting is challenging due to two main factors.…
In many time-harmonic electromagnetic wave problems, the considered geometry exhibits an axial symmetry. In this case, by exploiting a Fourier expansion along the azimuthal direction, fully three-dimensional (3D) calculations can be carried…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
We propose an adaptive quantum algorithm to prepare accurate variational time evolved wave functions. The method is based on the projected Variational Quantum Dynamics (pVQD) algorithm, that performs a global optimization with linear…
Out of time ordered correlators (OTOCs) are useful tools for investigating foundational questions such as thermalization in closed quantum systems because they can potentially distinguish between integrable and nonintegrable dynamics. Here…
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in…
It is the aim of the paper to present a new point of view on rotational elasticity in a nonlinear setting using orthogonal matrices. The proposed model, in the linear approximation, can be compared to the well known equilibrium equations of…
Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
This paper presents an innovative approach, the Adaptive Orthogonal Basis Method, tailored for computing multiple solutions to differential equations characterized by polynomial nonlinearities. Departing from conventional practices of…