Related papers: Self-consistent collective coordinate for reaction…
This paper presents the development and analysis of an asymptotically compatible (AC) unfitted finite element method for one-dimensional nonlocal elliptic interface problems. The proposed method achieves optimal error estimates through…
In this paper, we investigate the asymptotic symmetry and monotonicity of positive solutions to a reaction-diffusion equation in the unit ball, utilizing techniques from elliptic geometry. Firstly, we discuss the properties of solutions in…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
Recent accurate data obtained for the isomeric cross section of the $^{197}$Au$(n,2n)$ reaction provide a valuable opportunity to consider the question of the effective moment of inertia of the nucleus within a local consistent model…
We present a new computational approach, Action-CSA, to sample multiple reaction pathways with fixed initial and final states through global optimization of the Onsager-Machlup action using the conformational space annealing method. This…
This paper investigates the possible use of the Hyperspherical Adiabatic basis in the description of scattering states of a three-body system. In particular, we analyze a 1+2 collision process below the three-body breakup. The convergence…
In this review, we discuss recent applications of the ab initio symmetry-adapted no-core shell-model (SA-NCSM) theory for study and prediction of structure and reactions of stable and unstable nuclei from light to medium mass range. We…
We present a quantum algorithm to obtain the response of the atomic nucleus to a small external electromagnetic perturbation. The Hamiltonian of the system is presented by a harmonic oscillator, and the linear combination of unitaries (LCU)…
We investigate the stochastic Direct Simulation Monte Carlo method (DSMC) for numerically solving the collision-term in heavy-ion transport theories of the Boltzmann-Uehling-Uhlenbeck (BUU) type. The first major modification we consider is…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…
This article proposes a unified method to estimation of group action by using the inverse Fourier transform of the input state. The method provides optimal estimation for commutative and non-commutative group with/without energy constraint.…
We analyze the efficiency of different methods for the calculation of reaction rates in the case of two simple analytical benchmark systems. Two classes of methods are considered: the first are based on the free energy calculation along a…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
The Hyperspherical Harmonics (HH) method is one of the most accurate techniques to solve the quantum mechanical problem for nuclear systems with $A\le 4$. In particular, by applying the Rayleigh-Ritz or Kohn variational principle, both…
When a nuclear species (e.g., a nucleon or a deuteron nucleus) propagating freely is made to collide with a target nucleus, its trajectory is modified by exchanging variable amounts of energy, mass, linear and angular momentum with the…
We review a large body of predictions obtained within the framework of relativistic meson theory together with the Dirac-Brueckner-Hartree-Fock approach to nuclear matter and finite nuclei. The success of this method has been largely…
Several approaches to photonuclear reactions, based on the time-dependent density-functional theory, have been developed recently. The standard linearization leads to the random-phase approximation (RPA) or the quasiparticle-random-phase…
One of the main challenges in diffusion-based molecular communication is dealing with the non-linearity of reaction-diffusion chemical equations. While numerical methods can be used to solve these equations, a change in the input signals or…