Publications by authors named "Rachel Clune"
A student-led mathematics bootcamp has been designed and implemented to help foster community building, improve confidence in mathematical skills, and provide mathematical resources for incoming physical chemistry doctoral students. The bootcamp is held immediately before the start of the first semester of graduate school and uses an active learning approach to review and practice undergraduate-level mathematics problems over 5 days in small student groups. This work includes the development and presentation of a new, publicly available mathematics curriculum for the bootcamp on select mathematics topics, including calculus, linear algebra, functions, differential equations, statistics, and coding in Python, aiming at improving students' confidence and learning experiences in graduate quantum mechanics and statistical physics courses.
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- The study evaluates a new method called N5-scaling excited-state-specific second order perturbation theory (ESMP2) for analyzing singlet excitations in a benchmarking set.
- It was found that without regularization, ESMP2 is sensitive to the size of π systems, performing better with smaller systems than larger ones.
- After applying regularization, ESMP2 becomes more accurate and less sensitive to π system size than other methods like CC2 and CC3, although it still falls short of the accuracy provided by multi-reference perturbation theory, particularly for certain types of excited states.
Article Synopsis
- The study introduces a modified zeroth-order Hamiltonian that reduces the computational cost of a perturbative correction to excited-state mean field theory from seventh to fifth order in system size.
- This approach achieves asymptotic scaling comparable to ground-state second-order Møller-Plesset theory, though it has a higher prefactor due to the iterative nature of solving linear equations for the first-order wave function.
- The authors detail the modifications made, including the automatic code generation process to evaluate cost scaling, and find that these changes do not significantly compromise the method's accuracy, keeping it competitive with advanced techniques like singles and doubles equation-of-motion coupled cluster.