Related papers: Constrained relativistic mean field approach with …
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
The extension of the adiabatic regularization method to spin-$1/2$ fields requires a self-consistent adiabatic expansion of the field modes. We provide here the details of such expansion, which differs from the WKB ansatz that works well…
The dynamics of a charged relativistic particle in electromagnetic field of a rotating magnetized celestial body with the magnetic axis inclined to the axis of rotation is studied. The covariant Lagrangian function in the rotating reference…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
We study the predictions of three mean-field theoretical approaches in the description of the ground state properties of some spherical nuclei far from the stability line. We compare binding energies, single particle spectra, density…
Recent studies of optimization methods and GNC of spacecraft near small bodies focusing on descent, landing, rendezvous, etc., with key safety constraints such as line-of-sight conic zones and soft landings have shown promising results;…
Unknown constraints arise in many types of expensive black-box optimization problems. Several methods have been proposed recently for performing Bayesian optimization with constraints, based on the expected improvement (EI) heuristic.…
A mean field theory is developed for the calculation of the surface free energy of the staggered BCSOS, (or six vertex) model as function of the surface orientation and of temperature. The model approximately describes surfaces of crystals…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
Electromagnetic metasurfaces offer the capability to realize almost arbitrary power conserving field transformations. These field transformations are governed by the generalized sheet transition conditions, which relate the tangential…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
Adiabatic quantum control protocols have been of wide interest to quantum computation due to their robustness and insensitivity to their actual duration of execution. As an extension of previous quantum learning algorithms, this work…
We develop a relativistic mean field (RMF) description of deformed nuclei with the pairing correlations in the BCS approximation. The treatment of the pairing correlations for nuclei with the Fermi surface being close to the threshold of…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…
Relativistic mean field calculations have been performed to obtain nuclear density pro- file. Microscopic interactions have been folded with the calculated densities of finite nuclei to obtain a semi-microscopic potential. Life time values…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
Mathematical mean-field approaches have been used in many fields, not only in Physics and Chemistry, but also recently in Finance, Economics, and Game Theory. In this paper we will study a new special mean-field problem in a purely…
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…
Treating a many-body Fermi system in terms of a single particle in a deforming mean field. We relate adiabatic geometric phase to susceptibility for the noncyclic case, and to its derivative for the cyclic case. Employing the semiclassical…