Related papers: Parameterized optimized effective potential for th…
Parameterized quantum circuits play an essential role in the performance of many variational hybrid quantum-classical (HQC) algorithms. One challenge in implementing such algorithms is to choose an effective circuit that well represents the…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
A simple, seven-parameter trial function is proposed for a description of the ground state of the Lithium atom. It includes both spin functions. Inter-electronic distances appear in exponential form as well as in a pre-exponential factor,…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
We revisit the old problem of which is the best single particle basis to express a Hubbard-like lattice model. A rigorous variational solution of this problem leads to equations in which the answer depends in a self-consistent manner on the…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
A recently introduced recurrence-relation ansatz applied to the Bose-Hubbard model is here used in the generalized Aubry-Andre model. The resulting modified Aubry-Andre model allows for a simple parametrization of the solutions in terms of…
The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
The dynamics of a charged relativistic particle in electromagnetic field of a rotating magnetized celestial body with the magnetic axis inclined to the axis of rotation is studied. The covariant Lagrangian function in the rotating reference…
Bound states of hyperbolic potential is investigated by means of a generalized pseudospectral method. Significantly improved eigenvalues, eigenfunctions are obtained efficiently for arbitrary $n, \ell$ quantum states by solving the relevant…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an…
We prove the general chemical potential theorem: the noninteracting one-electron orbital energies in DFT ground states and $\Delta$SCF excited states are corresponding chemical potentials of electron addition or removal, from an…
New sets of functions with arbitrary large finite cardinality are constructed for two-electron atoms. Functions from these sets exactly satisfy the Kato's cusp conditions. The new functions are special linear combinations of Hylleraas-…
We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
A general procedure based on shift operators is formulated to deal with anharmonic potentials. It is possible to extract the ground state energy analytically using our method provided certain consistency relations are satisfied. Analytic…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…