We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …

The development of variational density functional theory approaches to excited electronic
states is impeded by limitations of the commonly used self-consistent field (SCF) procedure …

Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …

We introduce several improvements to the penalty-based variational quantum Monte Carlo
(VMC) algorithm for computing electronic excited states of Entwistle et al.[Nat. Commun. 14 …

The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …

We present a theoretical framework for a hybrid linear vibronic coupling model
electrostatically embedded into a molecular mechanics environment, termed the linear …

The most common surface hopping dynamics algorithms require velocity adjustment after
hopping to ensure total-energy conservation. Based on the semiclassical analysis, this …

Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

We present coupled equations of motion for correlated electron–nuclear dynamics for real-
space and real-time propagation with a proper electron–nuclear correlation (ENC) from the …