Related papers: Learning Radical Excited States from Sparse Data
Legged robots, specifically quadrupeds, are becoming increasingly attractive for industrial applications such as inspection. However, to leave the laboratory and to become useful to an end user requires reliability in harsh conditions. From…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Excited-state quantum phase transitions depend on and reveal the structure of the whole spectrum of many-body systems. While they are theoretically well understood, finding suitable signatures and detect them in actual experiments remains…
We report excited-state spectroscopy on a quantum dot side-coupled to a quantum wire with accurate energy estimation. Our method utilizes periodic voltage pulses on the dot, and the energy calibration is performed with reference to the bias…
Based on the MPS formalism, we introduce an ansatz for capturing excited states in finite systems with open boundary conditions, providing a very efficient method for computing, e.g., the spectral gap of quantum spin chains. This method can…
Excited states in $^{14}$O have been investigated both experimentally and theoretically. Experimentally, these states were produced via neutron-knockout reactions with a fast $^{15}$O beam and the invariant-mass technique was employed to…
The formalism to calculate excited state properties from the $GW$-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular dichroism, and excited state optical…
Atomistic modeling of energetic disorder in organic semiconductors (OSCs) and its effects on the optoelectronic properties of OSCs requires a large number of excited-state electronic-structure calculations, a computationally daunting task…
Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it remains blind to those dynamic states above the Fermi level…
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
Spike-based communication between biological neurons is sparse and unreliable. This enables the brain to process visual information from the eyes efficiently. Taking inspiration from biology, artificial spiking neural networks coupled with…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
We present an overview of the correlation-matrix methods developed recently by the CSSM Lattice Collaboration for the isolation of excited states of the nucleon. Of particular interest is the first positive-parity excited-state of the…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
Exciton Scattering (ES) theory attributes excited electronic states to standing waves in quasi-one-dimensional molecular materials by assuming a quasi-particle picture of optical excitations. The quasi-particle properties at branching…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
In this work, we investigate whether machine learning can be leveraged to identify promising states in dynamic programming algorithms, focusing on Elementary Resource Constrained Shortest Path Problems (ERCSPP). More in detail, we solved 41…
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…