Related papers: Learning Radical Excited States from Sparse Data
Subradiant excited states in finite chains of two-level quantum emitters coupled to a one-dimensional reservoir are a resource for superior photon storage and controlled photon manipulation. Typically, states storing multiple excitations…
The excitation of plasma wakefields driven by chirped laser pulses is investigated using a reduced relativistic fluid Poisson model supported by fully relativistic particle in cell (PIC) simulations. The study considers exponential, linear,…
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of…
We consider reinforcement learning in an environment modeled by an episodic, finite, stage-dependent Markov decision process of horizon $H$ with $S$ states, and $A$ actions. The performance of an agent is measured by the regret after…
The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present "DeepPseudopot", a…
High-brightness electron sources are a key ingredient to the development of compact accelerator-based light sources. The electron sources are commonly based on (linear) photoemission process where a laser pulse with proper wavelength…
New generations of power systems, containing high shares of renewable energy resources, require improved data-driven tools which can swiftly adapt to changes in system operation. Many of these tools, such as ones using machine learning,…
We report the spectroscopy of the 14 lowest excited electronic states in the radioactive molecule radium monofluoride (RaF). The observed excitation energies are compared with fully relativistic state-of-the-art Fock-space coupled cluster…
This paper attempts to characterize the kinds of physical scenarios in which an online learning-based cognitive radar is expected to reliably outperform a fixed rule-based waveform selection strategy, as well as the converse. We seek…
We present a new subspace iteration method for computing low-lying eigenpairs (excited states) of high-dimensional quantum many-body Hamiltonians with nearest neighbor interactions on two-dimensional lattices. The method is based on a new…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
We use the phenomenon of electromagnetically-induced transparency in a three-level atomic system for hyperfine spectroscopy of upper states that are not directly coupled to the ground state. The three levels form a ladder system: the probe…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Excitons -- two-particle correlated electron-hole pairs -- are the dominant low-energy optical excitation in the broad class of semiconductor materials, which range from classical silicon to perovskites, and from two-dimensional to organic…
Simulations of exciton and charge hopping in amorphous organic materials involve numerous physical parameters. Each of these parameters must be computed from costly ab initio calculations before the simulation can commence, resulting in a…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
This work develops an active learning framework to intelligently enrich data-driven reduced-order models (ROMs) of parametric dynamical systems, which can serve as the foundation of virtual assets in a digital twin. Data-driven ROMs are…
Despite its apparently simple nature with four valence electrons, the strontium dimer constitutes a challenge for modern electronic structure theory. Here we focus on excited electronic states of Sr$_2$, which we investigate theoretically…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…