Research Fellow in Theoretical Quantum Chemistry at UCL

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Excited state preparation on a quantum computer through adiabatic light-matter coupling

Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermi...

arxiv.org

Developing Machine Learning Models for Excited States Properties in Molecular Organic Crystals

ucl-epsrc-dtp.github.io

Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory

It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic ...

pubs.acs.org

Research Fellow in Theoretical Quantum Chemistry at UCL

Apply for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk, the top job board for academic positions in higher education. View details and apply now.

jobs.ac.uk

Geometric direct minimization for low-spin restricted open-shell Hartree-Fock

It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic s...

arxiv.org

Spin-generator coordinate method for electronic structure

We present a new application of the generator coordinate method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We

doi.org

Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock

We introduce an electronic structure approach for spin-symmetry breaking and restoration at the mean-field level. The spin-projected constrained-unrestricted Hartree–Fock (SPcUHF) method restores the broken spin symmetry inherent in spin-constrained-UHF determinants by employing a nonorthogonal configuration interaction (NOCI) projection method. This method includes all possible configurations in spin space compatible with a Clebsch–Gordon recoupling scheme in a NOCI calculation. The tunable one-pair-at-a-time characteristics of the symmetry-breaking process in c-UHF allow us to reduce the computational costs of full projection. SPcUHF is tested on 4-, 6-, and 8-electron systems that exhibit dominant static and/or dynamic correlations.

doi.org

Precise Quantum Chemistry calculations with few Slater Determinants

Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction compose...

arxiv.org

Science under threat | Royal Society

The Royal Society will use its voice and the expertise of our Fellows to resist the various challenges to science.

royalsociety.org

Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree–Fock theory, but the amount of exact Hartree–Fock (HF) ex...

pubs.acs.org

Spin-Symmetry Projected constrained Unrestricted Hartree-Fock

We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores th...

arxiv.org

Novel Wavefunction Theory for Electronic Excitations at University College London on FindAPhD.com

PhD Project - Novel Wavefunction Theory for Electronic Excitations at University College London, listed on FindAPhD.com

findaphd.com