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We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-Initio Multiple Cloning sampling technique for Multiconfigurational Ehrenfest quantum dynamics (MCE-AIMC or simply AIMC), which are alternative options to the previously implemented trajectory surface hopping (TSH) method. To illustrate these methodologies, we outline a direct comparison of these three hybrid quantum-classical dynamics methods as implemented in the same NEXMD framework, discussing their weaknesses and strengths, using the modeled photodynamics of a polyphenylene ethylene dendrimer building block as a representative example. We also describe the expanded normal-mode analysis and constraints for both the ground and excited states, newly implemented in the NEXMD v2.0 framework, which allow for a deeper analysis of the main vibrational motions involved in vibronic dynamics. Overall, NEXMD v2.0 expands the range of applications of NEXMD to a larger variety of multichromophore organic molecules and photophysical processes involving quantum coherences and persistent couplings between electronic excited states and nuclear velocity. 

We present the design and implementation oflibkrylov, an open‐source library for solving matrix‐free eigenvalue, linear, and shifted linear equations using Krylov subspace methods. The primary objectives of libkrylov are flexible API design and modular structure, which enables integration with specialized matrix–vector evaluation “engines.” Libkrylov features pluggable preconditioning, orthonormalization, and tunable convergence control. Diagonal (conjugate gradient, CG), Davidson, and Jacobi–Davidson preconditioners are available, along with orthonormal and nonorthonormal (nKs) schemes. All functionality of libkrylov is exposed via Fortran and C application programming interfaces (APIs). We illustrate the performance of libkrylov for eigenvalue calculations arising in time‐dependent density functional theory (TDDFT) in the Tamm–Dancoff approximation (TDA) and discuss the convergence behavior as a function of preconditioning and orthonormalization methods.