Related papers: Learning Radical Excited States from Sparse Data
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We analyze particular two-photon processes as possible means to explore electronic quadrupole states in free small deformed atomic clusters. The analysis is done in the time-dependent local density approximation (TDLDA). It is shown that…
In this paper, we report theoretical calculations of the photo-induced absorption (PA) spectrum of naphthalene and anthracene, with the aim of understanding those excited states, which are invisible in the linear optical absorption. The…
Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
We present a theoretical investigation of resonant charge transfer in low-energy Li$^+$ ions backscattered from a MoS$_2$ surface, focusing on the influence of excited projectile states. Using a time-dependent Anderson model in the…
Until recently it was believed that photosynthesis, a fundamental process for life on earth, could be fully understood with semi-classical models. However, puzzling quantum phenomena have been observed in several photosynthetic…
Partially observable Markov decision processes (POMDPs) are a general framework for sequential decision-making under latent state uncertainty, yet learning in POMDPs is intractable in the worst case. Motivated by sensing and probing…
We address the problem of efficient phase diagram sampling by adopting active learning techniques from machine learning, and achieve an 80% reduction in the sample size (number of sampled statepoints) needed to establish the phase boundary…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
A benchmark study is performed for the excited state of $^4$He. When the Coulomb interaction is switched off, the $^4$He nucleus exhibits a bound excited state in the vicinity of $p-{}^3$H threshold. As the Coulomb interaction is gradually…
We present a joint experimental and theoretical study on strong-field photo-ionization of sodium atoms using chirped femtosecond laser pulses. By tuning the chirp parameter, selectivity among the population in the highly excited states 5p,…
The study of hyperfine interactions in optically excited fullerenes has recently acquired importance within the context of nuclear spin entanglement for quantum information technology. We here report a first-principles pseudopotential study…
Time-resolved coincidence imaging of photoelectrons and photoions represents the most complete experimental measurement of ultrafast excited state dynamics, a multi-dimensional measurement for a multi-dimensional problem. Here we present…
In this paper, we explore an approach to actively plan and excite contact modes in differentiable simulators as a means to tighten the sim-to-real gap. We propose an optimal experimental design approach derived from information-theoretic…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…
We consider bio-inspired ring systems as photovoltaic circuits to explore the advantage of `optical ratcheting', a process whereby the arrangement of coupled optical dipoles enables delocalised excitonic states that are protected against…
Model Predictive Control (MPC) is a state-of-the-art (SOTA) control technique which requires solving hard constrained optimization problems iteratively. For uncertain dynamics, analytical model based robust MPC imposes additional…
A state space representation of an environment is a classic and yet powerful tool used by many autonomous robotic systems for efficient and often optimal solution planning. However, designing these representations with high performance is…