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Stefano Battaglia1, Sebastian Keller1, Stefan Knecht1

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Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • Relativistic quantum chemistry is crucial for heavy elements.
  • Accurate calculation of magnetic and electric properties requires advanced computational methods.

Purpose of the Study:

  • To implement a relativistic quantum-chemical density matrix renormalization group (DMRG) approach.
  • To optimize matrix product state (MPS) wave functions incorporating scalar-relativistic effects and spin-orbit coupling.
  • To calculate first-order electric and magnetic properties within a relativistic framework.

Main Methods:

  • Implementation of a relativistic DMRG approach based on matrix-product formalism.
  • Optimization of MPS wave functions with variational description of relativistic effects.
  • Study of ground-state magnetization and current density using the developed method.

Main Results:

  • Demonstrated capability to calculate electric and magnetic properties in a relativistic framework.
  • Successfully studied the ground-state magnetization and current density of a paramagnetic dysprosium complex.
  • Showcased the influence of active orbital space on MPS wave function optimization.

Conclusions:

  • The developed relativistic DMRG approach effectively handles relativistic effects and spin-orbit coupling.
  • The method provides a robust framework for calculating properties of systems with heavy elements.
  • This work advances computational chemistry for relativistic systems.