A phase-space electronic Hamiltonian with GIAOs is implemented in Q-Chem, yielding gauge-, translation-, and rotation-invariant energies and predicting nonzero ground-state electronic momentum at finite magnetic fields.
Tracking Berry curvature effect in molecular dynamics by ultrafast magnetic x-ray scattering
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abstract
The spin-dependent Berry force is a genuine effect of Berry curvature in molecular dynamics, which can dramatically result in spatial spin separation and change of reaction pathways. However, the way to probe the effect of Berry force remains challenging, because the time-reversal (TR) symmetry required for opposite Berry forces conflicts with TR symmetry breaking spin alignment needed to observe the effect, and the net effect could be transient for a molecular wave packet. We demonstrate that in molecular photodissociation, the dissociation rates can be different for molecules with opposite initial spin directions due to Berry force. We showcase that the spatially separated spin density, which is transiently induced by Berry force as the molecular wave packet passes through conical intersection, can be reconstructed from the circular dichroism (CD) of ultrafast non-resonant magnetic x-ray scattering using free electron lasers.
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physics.chem-ph 1years
2024 1verdicts
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A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals
A phase-space electronic Hamiltonian with GIAOs is implemented in Q-Chem, yielding gauge-, translation-, and rotation-invariant energies and predicting nonzero ground-state electronic momentum at finite magnetic fields.