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Adam Luke Baskerville

Adam Luke Baskerville
Exscientia · Design Engineering

PhD in quantum chemical physics

About

9
Publications
415
Reads
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47
Citations
Introduction
Dr Adam Luke Baskerville has a PhD in quantum chemical physics from the University of Sussex. He is currently researching quantum mechanics at Exscientia. His research interests include quantum physics and chemistry, mathematical and computational physics. He has expertise in high accuracy and parallel/GPU numerical programming. https://adambaskerville.github.io/
Additional affiliations
May 2018 - present
University of Sussex
Position
  • PostDoc Position
September 2014 - March 2018
University of Sussex
Position
  • PhD Student
Education
September 2014 - March 2018
University of Sussex
Field of study
  • Quantum chemical physics
September 2010 - September 2014
University of Kent
Field of study
  • Physics and astrophysics

Publications

Publications (9)
Article
A high-accuracy, nonrelativistic wave function is used to study nuclear motion in the ground state of three-particle {a1+a2+a3−} electronic and muonic molecular systems without assuming the Born-Oppenheimer approximation. Intracule densities and center-of-mass particle densities show that as the mass ratio mai/ma3, i=1,2, becomes smaller, the local...
Article
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is incl...
Chapter
In this contribution we discuss how the series solution method can be used effectively to probe the bound state stability of three-particle systems. We demonstrate the versatility of the method by presenting results of a variational method for calculating the threshold values of particle mass or particle charge for the formation of a bound state. B...
Article
Full-text available
This paper presents high-accuracy correlation energies, intracule densities and Coulomb hole(s) for the lithium cation, helium, hydride ion and the system with the critical nuclear charge, ZC, for binding two electrons. The fully correlated (FC) wave function and the Hartree–Fock (HF) wave function are both determined using a Laguerre-based wave fu...
Chapter
This review brings together mathematical proofs and high-accuracy quantum chemical numerical calculations on the hydride ion, the anion of hydrogen. Our discussion is confined to Hartree–Fock theory and the nonrelativistic time-independent Schrödinger equation, within the fixed-nucleus approximation. It is written so as to be accessible to both the...
Article
Full-text available
We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions to determine the accuracy of the formula to calculate anions. Fitting to the hydride ion or the two-elect...
Thesis
The many-electron Schrödinger equation for atoms and molecules still remains analytically insoluble after over 90 years of investigation. This has not deterred scientists from developing a large variety of elegant techniques and approximations to workaround this issue and make many-particle quantum calculations computationally tractable. This thesi...

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Projects

Project (1)
Project
To explore the fundamental effects of electron correlation and its interplay with density functional theory.