Head-Marsden Group Research

Contemporary problems in materials science and chemistry require theoretical and computational methods that accurately and efficiently capture quantum behavior. Important phenomena including exciton transport and decoherence dynamics in quantum systems are frequently driven by interactions with an external environment. The field of open quantum systems provides a lens to consider such environmentally driven dynamical processes. Our research focuses on developing and applying methods in open quantum systems, quantum information, and electronic structure to provide a holistic perspective on molecular, material, and condensed matter systems. Key areas of research include:

  • Classical method development for the treatment of complex environmentally driven dynamics in open quantum systems

  • Quantum algorithm development for chemical applications with an emphasis on time-evolving electronic structure

  • Open quantum system methods applied to quantum hardware characterization

  • Electronic structure characterization of correlated molecular and material systems

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Open quantum systems

We focus on classical method development for the treatment of open system dynamics in the Markovian and non-Markovian regimes, with a particular emphasis on predicting decoherence and stabilizing entangled steady states.

Selected Relevant Papers

DOI A perturbative non-Markovian treatment to low-temperature spin decoherence
DOI Preserving fermionic statistics for single-particle approximations in microscopic quantum master equations
DOI Stabilizing steady-state properties of open quantum systems with parameter engineering
DOI Low temperature decoherence dynamics in molecular spin systems using the Lindblad master equation

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Electronic structure

We develop and apply electronic structure methods to treat strong correlation in metal complexes.

Selected Relevant Papers

DOI Orbital entanglement and the double d-shell effect in binary transition metal molecules
DOI Characterizing Excited States of a Copper-Based Molecular Qubit Candidate with Correlated Electronic Structure Methods

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Quantum information

We focus on using current quantum computers to consider non-unitary quantum processes, and conversely we apply open quantum system methods to better model quantum hardware.

Selected Relevant Papers

DOI Subspace Selected Variational Quantum Configuration Interaction with a Partial Walsh Series
DOI Quantum simulation of two-level PT-symmetric systems using Hermitian Hamiltonians
DOI Quantum Algorithms and Applications for Open Quantum Systems
DOI Singular value decomposition quantum algorithm for quantum biology

Collaborations

Selected Relevant Papers
DOI Selective Bicarbonate Receptors for Direct Ocean Capture of CO2
DOI N-Heterocyclic Carbene-Carbodiimide (NHC-CDI) Adducts: A Systematic Investigation of Electronic Modifications on Kinetic and Thermodynamic Properties of Adduct Association and Dissociation
DOI The overlooked role of excited anion states in NiO2- photodetachment
DOI Characterizing the origin band spectrum of isoquinoline with resonance enhanced multiphoton ionization and electronic structure calculations

Funding

We gratefully acknowledge funding from the following sources: