Related papers: Efficient computational methods for rovibrational …
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
We apply the Hulth\`en-Kohn method suggested by V. D. Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled-channel systems. This…
The relativistic quasiparticle time-blocking approximation (RQTBA) is applied to the description of nuclear excitation modes of astrophysical interest. This method is based on the meson-nucleon Lagrangian and goes beyond the standard…
The collision process is essential to the Direct Simulation Monte Carlo (DSMC) method, as it incorporates the fundamental principles of the Boltzmann and Kac stochastic equations. A series of collision algorithms, known as the…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…
Year 1 results of the Legacy Survey of Space and Time (LSST) will provide tighter constraints on small-scale cosmology, beyond the validity of linear perturbation theory. This heightens the demand for a computationally affordable…
Scintillation detectors are essential tools for radiation measurement, but calibrating them accurately can be challenging, especially when full-energy peaks are not prominent. This is common in detectors like plastic scintillators. Current…
We present a new method for the generation of rotationally and vibrationally state-selected, translationally cold molecular ions in ion traps. Our technique is based on the state-selective threshold photoionization of neutral molecules…
Using time-resolved infrared-vacuum-ultraviolet double-resonance spectroscopy, experimental room temperature measurements of state-to-state rate coefficients for rotational energy transfer within the X $^1\Sigma^+(v=2)$ vibrational state of…
The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…
The rate constants required to model the OH$^+$ observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H$_2(v=0,J=0,1)$+…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
A brief introduction of the relationship of string percolation to the Quantum Chromo Dynamics (QCD) phase diagram is presented. The behavior of the Polyakov loop close to the critical temperature is studied in terms of the color fields…
Ab-initio Quantum Monte Carlo (QMC) calculations of nuclei from deuterium to 40Ca, obtained using four different phenomenological and local chiral nuclear potentials, are analyzed using the Generalized Contact Formalism (GCF). We extract…
We formulate two methods to facilitate the calculation of perturbative corrections to quantum few-body observables. Both techniques are designed for a numerical realization in combination with any tool that obtains either the entire…