51 citations · 657 across the 43 of their papers we have counts for
43 papers
Explaining the magnitude of Chirality-Induced Spin Selectivity via electron-electron exchange
Bence Csakany, Alex J. W. Thom
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 m…
Natural Orbital Non-Orthogonal Configuration Interaction
Daniel Graf, Alex J. W. Thom
Non-orthogonal configuration interaction (NOCI) is a generalization of the standard orthogonal configuration interaction (CI) method and offers a highly flexible framework for desc…
On the characteristics of helium filled nano-pores in amorphous silicon thin films
Bertrand Lacroix, Asunción Fernández, N. C. Pyper +2
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmi…
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Zijun Zhao, Maria-Andreea Filip, Alex J W Thom
The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration In…
Optimised Baranyai partitioning of the second quantised Hamiltonian
Bence Csakany, Alex J. W. Thom
Simultaneous measurement of multiple Pauli strings (tensor products of Pauli matrices) is the basis for efficient measurement of observables on quantum computers by partitioning th…
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
Daniel Graf, Alex J. W. Thom
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corr…