Related papers: Methods to generate the reference total and Pauli …
We describe three different methods for generating quasi-exactly solvable potentials, for which a finite number of eigenstates are analytically known. The three methods are respectively based on (i) a polynomial ansatz for wave functions;…
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…
A combined method for analyzing quantum dynamical equations which uses the Bohmian mechanics and the quantum phase space representation is proposed. It is based on a presentation of the wave function in phase space in a polar form. The…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
Recently, the Asymptotic Iteration Method (AIM) was used to calculate the energy spectrum for a short rang three parameter central potential which was introduced by H. Bahlouli and A. D. Alhaidari. The S-orbital wave solution of the…
The effective potential is a widely used phenomenological tool to investigate phase transitions occurring in the early Universe at finite temperature. In the standard perturbative treatment the potential becomes complex in some region of…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
We study how to achieve the ultimate power in the simplest, yet non trivial, model of a thermal machine, namely a two-level quantum system coupled to two thermal baths. Without making any prior assumption on the protocol, via optimal…
In this paper we calculate the leading divergences of the effective potential for an arbitrary scalar theory on a curved spacetime background. Based on the recurrence relation between the leading poles following from the locality condition,…
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…