5 papers
How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations
Matthew R. Laskowski, Srijan Bhattacharyya, Andrés Montoya-Castillo
Semi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy an…
Coherent and Dynamic Small Polaron Delocalization in CuFeO
Jocelyn L. Mendes, Srijan Bhattacharyya, Chengye Huang +10
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states…
Nonequilibrium relaxation exponentially delays the onset of quantum diffusion
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Predicting the exact many-body quantum dynamics of polarons in materials with strong carrier-phonon interactions presents a fundamental challenge, often necessitating one to adopt…
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge tra…
Mori generalized master equations offer an efficient route to predict and interpret transport
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive comput…