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  • Currently displaying 1 - 20 of 83 publications
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.
L Cadi Tazi, AJW Thom
– Journal of chemical theory and computation
(2024)
20,
2491
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
– The Journal of chemical physics
(2024)
160,
104303
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
(2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
(2024)
Optimised Baranyai partitioning of the second quantised Hamiltonian
B Csakany, AJW Thom
(2023)
Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost
D Graf, AJW Thom
– The Journal of Chemical Physics
(2023)
159,
174106
Exploring the parameter space of an endohedral atom in a cylindrical cavity.
K Panchagnula, AJW Thom
– Journal of Chemical Physics
(2023)
159,
164308
Studies on the Transcorrelated Method.
N Lee, AJW Thom
– J Chem Theory Comput
(2023)
19,
5743
Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory
D Graf, AJW Thom
– Journal of chemical theory and computation
(2023)
19,
5427
The density and pressure of helium nano-bubbles encapsulated in silicon
NC Pyper, AJW Thom, CT Whelan
– Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
(2023)
479,
20230081
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
D Graf, AJW Thom
(2023)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
– The Journal of chemical physics
(2023)
158,
184101
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
(2023)
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
D Graf, AJW Thom
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
(2023)
Studies on the Transcorrelated Method
N Lee, AJW Thom
(2023)
The density and pressure of helium nano-bubbles encapsulated in silicon
NC Pyper, AJW Thom, CT Whelan
(2022)
Trade-Off between Redox Potential and the Strength of Electrochemical CO2Capture in Quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
– The journal of physical chemistry. C, Nanomaterials and interfaces
(2022)
126,
14163