Related papers: Natural orbitals for ab initio no-core shell model…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
We provide a systematic analysis of the multipolar gravitational waveform, energy and angular momentum fluxes emitted by a nonspinning test particle orbiting a Kerr black hole along equatorial, eccentric orbits. These quantities are…
A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Background: Effective interactions, either derived from microscopic theories or based on fitting selected properties of nuclei in specific mass regions, are widely used inputs to shell-model studies of nuclei. Until recently, most…
The applicability of the highly idealized secondary infall model to `realistic' initial conditions is investigated. The collapse of proto-halos seeded by $3\sigma$ density perturbations to an Einstein--de Sitter universe is studied here for…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
We improve the effective-one-body (EOB) description of nonspinning coalescing black hole binaries by incorporating several recent analytical advances, notably: (i) logarithmic contributions to the conservative dynamics; (ii) resummed…
Effective field theory requires all observables to be independent of the representation used for the quantum field operators. It means that off-shell properties of the interactions should not lead to any observable effects. We analyse this…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
Understanding the contact dynamics of nonspherical particles beyond the microscale is crucial for accurately modeling colloidal and granular systems, where shape anisotropy dictates structural organization and transport properties. In this…
We investigate the properties of hard core Bosons in harmonic traps over a wide range of densities. Bose-Einstein condensation is formulated using the one-body Density Matrix (OBDM) which is equally valid at low and high densities. The OBDM…
The hyperspherical harmonic basis is used to describe bound states in an $A$--body system. The approach presented here is based on the representation of the potential energy in terms of hyperspherical harmonic functions. Using this…
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…
Convergence aspects of nuclear many-body perturbation theory for ground states of closed-shell nuclei are explored using a Brillouin-Wigner formulation with a new vertex function enabling high-order calculations. A general formalism for…
The Woods-Saxon basis has achieved great success in both nonrelativistic and covariant density functional theories in recent years. Due to its nonanalytical nature, however, applications of the Woods-Saxon basis are numerically complicated…
We suggest a method for calculating scattering phase shifts and energies and widths of resonances which utilizes only eigenenergies obtained in variational calculations with oscillator basis and their dependence on oscillator basis spacing…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…