Related papers: Natural orbitals for the no-core configuration int…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
The effects of short-range correlations derived from a realistic meson-exchange potential on the single-particle density matrix in finite nuclei are investigated by analyzing the one-body density in terms of the natural orbits. Basic…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
In this paper, a new parametrization of the relative motion between two satellites orbiting a central body is presented. The parametrization is based on the nodal elements: a set of angles describing the orbit geometry with respect to the…
We present a simple choice of integration variables that can be used to exploit the near-integrable character of problems in celestial mechanics. The approach is based on the well-known principle of variation of parameters: instead of…
NIMASTEP is a dedicated numerical software developed by us, which allows one to integrate the osculating motion (using cartesian coordinates) in a Newtonian approach of an object considered as a point-mass orbiting a homogeneous central…
A method is presented for determining the initial conditions of classical orbits from the quantum spectra of the diamagnetic hydrogen atom. Each classical trajectory which is closed at the nucleus produces a sinusoidal fluctuation in the…
We propose a new treatment for the quantum three-body problem. It is based on an expansion of the wave function on harmonic oscillator functions with different sizes in the Jacobi coordinates. The matrix elements of the Hamiltonian can be…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
One often-used approximation in the study of binary compact objects (i.e., black holes and neutron stars) in general relativity is the instantaneously circular orbit assumption. This approximation has been used extensively, from the…
Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the Effective One Body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
Complete waveform models able to account for arbitrary non-planar orbits represent a holy grail in current gravitational-wave astronomy. Here, we take a step towards this direction and present a simple yet efficient prescription to obtain…
Given the absence of observations of black hole binaries, it is critical that the full range of accessible parameter space be explored in anticipation of future observation with gravitational wave detectors. To this end, we compile the…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
A useful crude approximation for Abelian functions is developed and applied to orbits. The bound orbits in the power-law potentials A*r^{-alpha} take the simple form (l/r)^k = 1 + e cos(m*phi), where k = 2 - alpha > 0 and 'l' and 'e' are…
A phenomenological method based on the natural orbital representation is applied to construct the ground state one-body density matrix which describes correctly both density and momentum distributions in $^{4}He$, $^{16}O$ and $^{40}Ca$…