Related papers: Analytic gradients for natural orbital functional …
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
Ab initio calculations of bulk nuclear properties (ground-state energies, root mean square charge radii and charge density distributions) are presented for seven complete isotopic chains around calcium, from argon to chromium. Calculations…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
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…
We use the recently introduced single-particle states obtained from localized Deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits obtained from this…
Grover's algorithm, orginally conceived as a means of searching an unordered database, can also be used to extract solutions from the result sets generated by quantum computations. The Grover algorithm exploits the concept of an oracle…
We extend a recent calculation of the nuclear energy density functional in the systematic framework of chiral perturbation theory by computing the isovector spin-orbit terms: $(\vec \nabla \rho_p- \vec \nabla \rho_n)\cdot(\vec J_p-\vec J_n)…
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…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
We present calculations of the energy per particle of pure neutron and symmetric nuclear matter with simplified Argonne nucleon-nucleon potentials for different many-body theories. We compare critically the Brueckner-Hartree-Fock results to…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
Using the gravitational potential and source multipole moments bilinear in the spins, first computed to next-to-leading order (NLO) in the post-Newtonian (PN) expansion within the effective field theory (EFT) framework, we complete here the…
The splitting of single-particle energies between spin-orbit partners in nuclei is examined in the framework of different self-consistent approachs, non-relativistic as well as relativistic. Analytical expressions of spin-orbit potentials…
Linear approximation commonly used in solving alternating-current optimal power flow (AC-OPF) simplifies the system models but incurs accumulated voltage errors in large power networks. Such errors will make the primal-dual type gradient…
We compute spin-orbit effects in the equations of motion, binding energy and energy loss of binary systems of compact objects at the next-to-leading order in the post-Newtonian (PN) approximation in the effective field theory (EFT)…