arXiv subjects

Bence Csakany

Publications and source records attributed to Bence Csakany.

2 recordsLinked to original sources

arXiv2026

Explaining the magnitude of Chirality-Induced Spin Selectivity via electron-electron exchange

Chiral molecular structure can couple to electron spin, leading to unexpected spin polarization effects. This Chirality-Induced Spin Selectivity (CISS) was first reported for DNA molecules adsorbed on gold but its microscopic origin remains unclear. We demonstrated though simulation that the exchange arising from electron-electron Coulomb interactions within the self-consistent mean field (Hartree--Fock) approximation can yield significant ($\sim 2\%$) spin polarisation for $3$-methylcyclohexanone adsorbed on Cu(111) amplifying a much smaller ($\sim 0.0014\%$) initial bias, consistent with experiment. Symmetry considerations ensure the result is physically meaningful, while its ab-initio nature ensures all parameters are physically realistic. This amplification is connected to existing studies on spin-symmetry breaking in Hartree--Fock, providing a new pathway for understanding the magnitude of CISS as an emergent phenomenon of interacting electrons.

quant-ph↗

arXiv2023

Optimised Baranyai partitioning of the second quantised Hamiltonian

Simultaneous measurement of multiple Pauli strings (tensor products of Pauli matrices) is the basis for efficient measurement of observables on quantum computers by partitioning the observable into commuting sets of Pauli strings. We present the implementation and optimisation of the Baranyai grouping method for second quantised Hamiltonian partitioning in molecules up to CH$_4$ (cc-pVDZ, 68 qubits) and efficient construction of the diagonalisation circuit in $O(N)$ quantum gates, compared to $O(N^2)$, where $N$ is the number of qubits. We show that this method naturally handles sparsity in the Hamiltonian and produces a $O(1)$ number of groups for linearly scaling Hamiltonians, such as those formed by molecules in a line; rising to $O(N^3)$ for fully connected two-body Hamiltonians. While this is more measurements than some other schemes it allows for the flexibility to move Pauli strings and optimise the variance. We also present an explicit optimisation for spin-symmetry which reduces the number of groups by a factor of $8$, without extra computational effort.

quant-ph↗