Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches
E Lambertson, D Bashirova, KE Hunter… - The Journal of …, 2024 - pubs.aip.org
We compare two recently developed strategies, implemented in open source software
packages, for computing linear optical spectra in condensed phase environments in the …
packages, for computing linear optical spectra in condensed phase environments in the …
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Electronic polarization and dispersion are decisive actors in determining interaction
energies between molecules. These interactions have a particularly profound effect on …
energies between molecules. These interactions have a particularly profound effect on …
Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer
Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance
on transition metals and heavy atoms can limit the utility of these systems. In this study, we …
on transition metals and heavy atoms can limit the utility of these systems. In this study, we …
First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking
D Bashirova, TJ Zuehlsdorff - The Journal of Physical Chemistry A, 2024 - ACS Publications
Theoretical spectroscopy plays a crucial role in understanding the properties of the materials
and molecules. One of the most promising methods for computing optical spectra of …
and molecules. One of the most promising methods for computing optical spectra of …
Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond
In this work, we examine how the structure of system-bath interactions can determine
commonly encountered temporal decoherence patterns, such as Gaussian and exponential …
commonly encountered temporal decoherence patterns, such as Gaussian and exponential …