Browsing Chemistry by Supervisor "Nooijen, Marcel"
Now showing items 1-8 of 8
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Compact Sparse Coulomb Integrals using a Range-Separated Potential
(University of Waterloo, 2021-09-24)The efficient calculation of so-called two-electron integrals is an important component for electronic structure calculations on large molecules and periodic systems at both mean field and post-HF, correlated, levels. In ... -
Density Functional Theory Calculations on the Sorption of Organoarsenicals onto Hydrated Iron (III) Oxyhydroxide Clusters
(University of Waterloo, 2017-01-23)Organic forms of arsenic are introduced into the environment by natural and anthropogenic processes and they pose a threat to human health. The fate of these pollutants depends on their interactions with reactive soils ... -
Design of efficient block-sparse data structures and associated tensor multiplications for applications in Cluster in Molecule electronic structure calculations
(University of Waterloo, 2022-08-18)The Cluster-in-molecule approach (CiM) is one of the most popular methods in electronic structure calculations for medium to large molecules and systems. The Nooijen group is currently developing a new CiM approach using ... -
Equilibrium and dynamical computation schemes for vibronic models of nonadiabatic systems
(University of Waterloo, 2023-01-06)Two computational schemes were investigated for studying vibronic models of nonadiabatic systems: Path Integral Monte Carlo (PIMC) and vibrational electronic coupled cluster (VECC). A PIMC method was used to investigate ... -
Investigations of Magnetic Model Systems Using Coupled Cluster Based Approaches
(University of Waterloo, 2017-08-23)Over the past decades, the quantum mechanical description of magnetic phenomena has been well developed. However, the first principle calculations of the physical properties of magnetic systems is still a challenge. One ... -
A path integral Monte Carlo method for obtaining thermodynamic properties of nonadiabatic systems
(University of Waterloo, 2017-09-22)The calculation of thermochemical properties is an important goal of quantum chemistry. Calculation techniques are well established for stable molecules. They are used routinely to calculate Gibbs energy (G) for stable ... -
Static and Dynamic Theoretical Studies on Vibronic Model Based Potential Energy Surface(s): Locating Transition Structures and Fundamental Investigations in Time-resolved Spectroscopy
(University of Waterloo, 2017-10-05)Construction and exploration of Potential Energy Surfaces (PES) is central to the study of many interesting chemical phenomena, such as computing the rate of a chemical reaction or elucidating structure of a complex ... -
Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni)
(University of Waterloo, 2018-01-24)Multi Reference Equation of Motion Coupled Cluster (MREOM-CC) is an electronic structure method that allows the calculation of many electronic states simultaneously. A sequence of transformations are ...