16 citations · 33 across the 5 of their papers we have counts for
5 papers
Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics
Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy +1
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dy…
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
Davood Dar, Saswata Roy, Neepa T. Maitra
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysic…
Tunable Topology and Berry Curvature Dipole in Transition Metal Dichalcogenide Janus Monolayers
Nesta Benno Joseph, Saswata Roy, Awadhesh Narayan
Janus transition metal dichalcogenides, with intrinsic mirror asymmetry, exhibit a wide array of interesting properties. In this work, we study Janus monolayers derived from WTe$_2…
Non-Linear Hall Effect in Multi-Weyl Semimetals
Saswata Roy, Awadhesh Narayan
In the presence of time reversal symmetry, a non-linear Hall effect can occur in systems without an inversion symmetry. One of the prominent candidates for detection of such Hall s…
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…