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List of works by Fionn D. Malone

Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit ⬇️

scientific article published on 07 October 2016

Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions.

scientific article published on 28 September 2017

Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

scientific article published on 01 November 2020

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas. ⬇️

scientific article published on 7 September 2016

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

scientific article published on 01 October 2018

Interaction picture density matrix quantum Monte Carlo ⬇️

scientific article published in July 2015

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting

scientific article published on 19 December 2018

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

scientific article published on 01 May 2020

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

scientific article

Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans’ Theorem Approach

scientific article published on 13 May 2021

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

scientific article published on 18 February 2019

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

scientific article published on 01 September 2020

Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set

scientific article published on 28 January 2020

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex

scientific article published on 13 April 2020

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