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Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
Background: Idealised systems are commonly used in nuclear physics and condensed matter. For instance, the construction of nuclear energy density functionals involves properties of infinite matter, while neutron drops are used to test…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
The rotating nuclei represent one of most interesting subjects for theoretical and experimental studies. They open a new dimension of nuclear landscape, namely, spin direction. Contrary to the majority of nuclear systems, their properties…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…
The preparation of long-range entangled states using unitary circuits is limited by Lieb-Robinson bounds, but circuits with projective measurements and feedback (``adaptive circuits'') can evade such restrictions. We introduce three classes…
This paper explores how to adapt a new dynamical core to enable its use in one-way nested regional weather and climate models, where lateral boundary conditions (LBCs) are provided by a lower-resolution driving model. The dynamical core has…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
I here investigate what is arguably the most significant residual challenge for the proposal of phenomenologically viable "DSR deformations" of relativistic kinematics, which concerns the description of composite particles, such as atoms.…
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging…
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods.…
This work reports femtoscopic correlations of p$-$p ($\bar{\rm p}-\bar{\rm p}$) and p$-$d ($\bar{\rm p}-\bar{\rm d}$) pairs measured in Pb$-$Pb collisions at center-of-mass energy per nucleon $\sqrt{s_{\rm NN}}$ = 5.02 TeV in the ALICE…
Correlation functions of quantum systems -- central objects in quantum field theories -- are defined in high-dimensional space-time domains. Their numerical treatment thus suffers from the curse of dimensionality, which hinders the…
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enable rigorous treatment of both S_z and S^2…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
A generalized vector particle theory with the use of an extended set of Lorentz group irredicible representations, including scalar, two 4-vectors, and antisymmetric 2-rang tensor, is investigated. Initial equations depend upon four complex…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
A new basis adaptive algorithm for hybrid quantum-classical platforms is introduced to efficiently find the ground-state (gs) properties of quantum many-body systems. The method addresses limitations of many algorithms, such as Variational…
General revision. In particular the parts concerning involutive bases over rings have been significantly changed. In addition some proofs have been improved.