# Adam Luke BaskervilleExscientia · Design Engineering

Adam Luke Baskerville

PhD in quantum chemical physics

## About

11

Publications

613

Reads

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63

Citations

Citations since 2017

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

Education

September 2014 - March 2018

September 2010 - September 2014

## Publications

Publications (11)

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...

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...

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...

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...

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...

Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the energy of the state considered. To utilize this fin...

The effect of approximating electron correlation in few-electron systems is investigated using three wavefunctions: the many body wavefunction referred to as fully-correlated (FC), the Hartree Fock wavefunction (HF), and the Colle and Salvetti Jastrow-style wavefunction (CS) used in the derivation of the popular Lee, Yang and Parr (LYP) correlation...

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...

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...