Density Functional Tight Binding Calculations for Probing Electronic‐Excited States of Large Systems

Yamijala, Sharma; Oviedo, Ma. Belén; Wong, Bryan M.

doi:10.1002/9781119625933.ch2

Cited by 5 publications

(4 citation statements)

References 91 publications

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“…Our research group is actively addressing these challenges by employing large-scale semiempirical techniques and cutting-edge hardware accelerators beyond current DFT capabilities. [48][49][50] As computational resources and new algorithms continue to improve, we recommend the environmental research community to use these advanced quantum dynamics simulations in concert with experimental efforts to gain deeper insight into PFAS degradation dynamics and other environmental processes.…”

Section: Conclusion and Future Outlooksmentioning

confidence: 99%

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Biswas,

Wang,

Wong

2024

Preprint

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The elimination of per- and polyfluoroalkyl substances (PFAS) in water continues to garner significant attention due to their enduring presence in the environment and associated health concerns. The emergence of advanced reduction processes (ARPs) holds significant promise in reducing persistent PFAS in water, primarily due to its ability to produce short-lived yet highly reductive hydrated electrons. This concise review offers insights into the latest developments in ARP-based PFAS degradation, encompassing both experimental and theoretical investigations conducted within the last 2 - 5 years. We conclude with an outlook on potential research avenues in this dynamic field and suggest future experimental and computational strategies to enhance ARP capabilities.

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Section: Conclusion and Future Outlooksmentioning

confidence: 99%

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Biswas,

Wang,

Wong

2024

Preprint

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“…Consequently, extending both the length and time scales of these calculations would allow more realistic simulations that capture the spatial and temporal dynamics probed in PFAS degradation experiments. Progress on both these fronts is currently being tackled in our research group using excited-state semiempirical methods − and advanced hardware accelerators − to simulate large systems that cannot be easily obtained with conventional DFT. As algorithmic developments and computational resources improve, we recommend that these advanced quantum dynamics simulations be more widely used by the environmental research community to directly probe PFAS degradation dynamics and other environmental processes.…”

Section: Conclusion Challenges and Future Directionsmentioning

confidence: 99%

Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances

Biswas,

Wong

2023

ACS EST Eng.

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Computational chemistry methods, such as density functional theory (DFT), have now become more common in environmental research, particularly for simulating the degradation of per-and polyfluoroalkyl substances (PFAS). However, the vast majority of PFAS computational studies have focused on conventional DFT approaches that only probe static, time-independent properties of PFAS near stationary points on the potential energy surface. To demonstrate the rich mechanistic information that can be obtained from time-dependent quantum dynamics calculations, we highlight recent studies using these advanced techniques for probing PFAS systems. We briefly discuss recent applications ranging from ab initio molecular dynamics to DFT-based metadynamics and real-time time-dependent DFT for probing PFAS degradation in various reactive environments. These quantum dynamical approaches provide critical mechanistic information that cannot be gleaned from conventional DFT calculations. We conclude with a perspective of promising research directions and recommend that these advanced quantum dynamics simulations be more widely used by the environmental research community to directly probe PFAS degradation dynamics and other environmental processes.

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“…Similarly, on the theoretical side, additional work (beyond the level of conventional ground-state DFT) is needed to probe the time-resolved photo-induced dynamics of PFAS degradation. More specifically, larger quantum dynamics simulations (such as excited-state semi-empirical methods [47][48][49][50] ) that can handle photocatalytic surfaces, explicit solvent, and PFAS contaminants could be a viable solution to understand time-resolved photo-induced PFAS degradation efforts in this exciting area.…”

Section: Conclusion and Future Outlookmentioning

confidence: 99%

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

Ali

Yamijala

Wong

2023

Preprint

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The remediation of per- and polyfluoroalkyl substances (PFAS) in water continues to garner significant attention due to their environmental persistence and adverse health effects. Among the various PFAS remediation methods, photo-induced approaches have recently emerged as promising techniques for the degradation of these persistent contaminants. However, many questions remain unanswered regarding the detailed mechanisms in these photo-induced methods as well as the best ways to leverage these approaches for PFAS degradation. In this review, we provide an update on recent experimental and theoretical developments in photo-induced PFAS degradation techniques over the past 2 - 5 years. We conclude with a perspective of promising research directions in this vibrant area and give recommendations on future experimental and computational approaches needed to further advance these photo-induced remediation capabilities.

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Density Functional Tight Binding Calculations for Probing Electronic‐Excited States of Large Systems

Cited by 5 publications

References 91 publications

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

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