We present a general approach to converge excited state solutions to any quantum
chemistry orbital optimization process, without the risk of variational collapse. The resulting …

In this work we present a detailed analysis of variational quantum phase estimation (VQPE),
a method based on real-time evolution for ground-and excited-state estimation on near-term …

We develop computationally affordable and encoding independent gradient evaluation
procedures for unitary coupled-cluster type operators, applicable on quantum computers …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

We present a discussion of recent progress in excited‐state‐specific quantum chemistry and
quantum Monte Carlo alongside a demonstration of how a combination of methods from …

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 …

Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …

Hierarchy configuration interaction (hCI) has recently been introduced as an alternative
configuration interaction (CI) route combining excitation degree and seniority number and …

State-specific approximations can provide a more accurate representation of challenging
electronic excitations by enabling relaxation of the electron density. While state-specific …