Related papers: Natural orbitals for many-body expansion methods
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
Many quantal many-body methods that aim at the description of self-bound nuclear or mesoscopic electronic systems make use of auxiliary wave functions that break one or several of the symmetries of the Hamiltonian in order to include…
We show that the introduction of two worldline parameters defines a different approach to computations in the effective field theory approach to the two-body problem in General Relativity and present some preliminary evidence for a…
Perturbative and non-perturbative expansion methods already constitute a tool of choice to perform ab initio calculations over a significant part of the nuclear chart. In this context, the categories of accessible nuclei directly reflect…
The oscillator bases expansion stands as an efficient approximation method for the time-independent Schr\"odinger equation. The method, originally formulated with one non-linear variational parameter, can be extended to incorporate two such…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
The orbital motion of inspiralling and coalescing black hole binaries can be investigated using a variety of approximation schemes and numerical methods within general relativity: post-Newtonian expansions, black hole perturbation theory,…
A many-body Hamiltonian can be block-diagonalized by expressing it in terms of symmetry-adapted basis states. Finding the group orbit representatives of these basis states and their corresponding symmetries is currently a…
Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…
We describe computational tools that have been developed to simulate dynamical mass transfer in semi-detached, polytropic binaries that are initially executing synchronous rotation upon circular orbits. Initial equilibrium models are…
In this work, we perform a first study of basic invariant sets of the spatial Hill's four-body problem, where we have used both analytical and numerical approaches. This system depends on a mass parameter mu in such a way that the classical…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
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 many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
Due to the exponential increase of the numerical effort with the number of degrees of freedom, moving basis functions have a long history in quantum dynamics. In addition, spawning of new basis functions is routinely applied. Here we…
The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the non-trivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that…
A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the…
Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…