12 citations · 34 across the 16 of their papers we have counts for
17 papers
Foldy--Wouthuysen Transformation of the Generalized Dirac Equation in Symmetric Teleparallel Gravity
Sabutay Ugur, Muzaffer Adak, Ali Bagci +1
We investigate the non-relativistic limit of the generalized Dirac equation in a weak, static, and spherically symmetric background of symmetric teleparallel gravity. The underlyin…
N-dimensional Coulomb-Sturmians with noninteger quantum numbers
Ali Bagci
Coulomb-Sturmian functions are complete, orthonormal, and include the full spectrum of continuum states. They are restricted to integer values of quantum numbers, as imposed by bou…
Multidimensional derivative-free optimization. A case study on minimization of Hartree-Fock-Roothaan energy functionals
A. Bagci
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital par…
Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method
Ali Bagci, Philip E. Hoggan
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electro…
Generalized Dirac Equation in Metric-Affine Spacetimes: Consistency, Effective Mass, and Spinor Curvature
Muzaffer Adak, Ali Bagci, Caglar Pala +1
We formulate a generalized Dirac equation in four-dimensional metric-affine spacetimes with curvature, torsion, and non-metricity. The spinor connection is expanded over the comple…
Short time-to-solution Quantum Monte Carlo for catalysed hydrogen synthesis. Tools give CO hydrolysis activation barriers to 1kJ/mol on Pt(111)
Ali Bagci, Philip E Hoggan
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10…
Relativistic exponential-type spinor orbitals and their use in many-electron Dirac equation solution
Ali Bagci
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely…
Quantum Monte Carlo method for metal-film catalysis: water addition to carbon monoxide adsorbed on Pt/Al(111), a route to hydrogen
Aslı Öztürk Kiraz, Ali Bagci, Philip E. Hoggan
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olymp…
An efficient approximation for accelerating convergence of the numerical power series. Results for the 1D Schrödinger's equation
A. Bagci, Z. Guneş
The numerical matrix Numerov algorithm is used to solve the stationary Schrödinger equation for central Coulomb potentials. An efficient approximation for accelerating the converge…
JRAF: A Julia Package for Computation of the Relativistic Molecular Auxiliary Functions
Ali Bagci
Evaluation of relativistic molecular integrals over exponential-type spinor orbitals require using the relativistic auxiliary functions in prolate spheroidal coordinates. They have…
Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions
A. Bagci, P. E. Hoggan
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are…
Analytical evaluation of relativistic molecular integrals. II. Computational aspect for relativistic molecular auxiliary functions
A Bagci, Philip E Hoggan, M Adak
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both…
Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions
A. Bagci, P. E. Hoggan
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in rela…
On the use of Slater-type spinor orbitals in Dirac-Hartree-Fock method. Results for hydrogen-like atoms with supercritical nuclear charge
A. Bagci
This work presents the formalism for evaluating molecular SCF equations, as adapted to fourcomponent Dirac spinors, which in turn reduce to Slatertype orbitals with nonint…
Benchmark values for molecular three-center integrals arising in the Dirac equation
A. Bagci, P. E. Hoggan
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-…
The use of Slater-type spinor orbitals in algebraic solution of two-center Dirac equation
A. Bagci, P. E. Hoggan
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in gene…
Performance of numerical approximation on the calculation of two-center two-electron integrals over non-integer Slater-type orbitals using elliptical coordinates
Ali Bağcı, Philip E. Hoggan
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-t…