10 papers
Mixed Quantum-Classical Methods for Polaron Spectral Functions
Haimi Nguyen, Arkajit Mandal, Ankit Mahajan +1
In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spect…
Excited states in auxiliary field quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma, Shiwei Zhang +1
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest trip…
Process Tensor Approaches to Non-Markovian Quantum Dynamics
Jonathan Keeling, E. Miles Stoudenmire, Mari-Carmen Bañuls +1
The paradigm of considering open quantum systems -- i.e. focusing only on the system of interest, and treating the rest of the world as an effective environment -- has proven to be…
Analysis of real-space transport channels for electrons and holes in halide perovskites
Frederik Vonhoff, Maximilian J. Schilcher, David R. Reichman +1
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of the…
Charge Density Wave and Ferromagnetism in Intercalated CrSBr
Margalit L. Feuer, Morgan Thinel, Xiong Huang +25
In materials with one-dimensional electronic bands, electron-electron interactions can produce intriguing quantum phenomena, including spin-charge separation and charge density wav…
Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
Muhammad R. Hasyim, Arkajit Mandal, David R. Reichman
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models…