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In my PhD, I develop and apply Monte Carlo quantum chemistry algorithms.

Since October 2015 I have been accelerating and applying coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) techniques. I have looked into (model) solid systems, the Hubbard model and the uniform electron gas. I have also significantly improved our methods by optimising the sampling in the spawn step and now I am finishing accelerating the convergence of the algorithm.

I have studied physics in my undergraduate with a project in particle physics in my final year. After that, I have joined theĀ EPSRC Centre for Doctoral Training (CDT) in Computational Methods for Materials Science completing an MPhil in Scientific Computing in 2015. My MPhil project looked at multi-scale modelling and metal plasticity.

Besides working on my PhD, I like skiing, surfing, tai chi and tennis.

Publications

Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2020)
16,
1503
Multi-scale electrolyte transport simulations for lithium ion batteries
F Hanke, N Modrow, RLC Akkermans, I Korotkin, FC Mocanu, VA Neufeld, M Veit
– Journal of the Electrochemical Society
(2020)
167,
013522
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
1728
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights.
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
127
Large scale parallelization in stochastic coupled cluster
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom
– Journal of Chemical Physics
(2018)
149,
204103
A study of the dense uniform electron gas with high orders of coupled cluster
VA Neufeld, AJW Thom
– The Journal of Chemical Physics
(2017)
147,
194105

Graduate student

Telephone number

01223 336353 (shared)