Related papers: Natural orbitals for the no-core configuration int…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
Working in the framework of the ab-initio no-core shell model, we derive two-body effective interactions microscopically for specific harmonic-oscillator basis spaces from the realistic Argonne V8' nucleon-nucleon potential. However, our…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
The first integrals of the Kepler problem are used to compute preliminary orbits starting from two short observed arcs of a celestial body, which may be obtained either by optical or radar observations. We write polynomial equations for…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
This paper investigates the dynamics of a particle orbiting around a rotating homogeneous cube, and shows fruitful results that have implications for examining the dynamics of orbits around non-spherical celestial bodies. This study can be…
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…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
We perform numerical analysis to study the orbits described by subwavelength size particles interacting with structured light beams. Our solution to the particle dynamics considers: (i) the gradient force, (ii) the radiation pressure, and…
Structural phenomena in nuclei, from shell structure and clustering to superfluidity and collective rotations and vibrations, reflect emergent degrees of freedom. Ab initio theory describes nuclei directly from a fully microscopic…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
We make a comparison between results from numerically generated, quasi-equilibrium configurations of compact binary systems of black holes in close orbits, and results from the post-Newtonian approximation. The post-Newtonian results are…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…