We present a formulation and implementation of exact two-component (X2C) relativistic theory in the generalized pseudospectral representation. When combined with the Hartree-Fock-Slater framework, this approach enables efficient and accurate treatments of scalar-relativistic and spin-orbit effects in atomic electronic structures without the computational overhead of four-component methods. Benchmark calculations across light and heavy elements demonstrate that the our X2C scheme yields substantially more accurate relativistic corrections to core-electron binding energies than perturbational Breit-Pauli treatments while converging more rapidly with respect to basis size. The method provides an improved computational framework for modeling ultrafast x-ray-induced processes in heavy-element systems.

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• Atomic & molecular processes in external fields
• Electronic structure
• Electronic structure of atoms & molecules
• Relativistic & quantum electrodynamic effects in atoms, molecules,& ions
• Scattering of atoms, molecules, clusters & ions
• Single- and few-photon ionization & excitation
• X-ray beams & optics
• Atomic gases
• Hartree-Fock methods
• Quantum chemistry methods
• Schroedinger equation