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We show that a bounded temporal increment prior on the sample dynamics is sufficient to reconstruct a time-varying phase object from a near-field diffraction movie, under the thin-film approximation. The time evolution of the field is…
Due to the experimental time constraints of state of the art quantum simulations with trapped ions, the direct preparation of the ground state by adiabatically ramping the field of a transverse field Ising model becomes more and more…
We provide a proof that entanglement of any density matrix which block diagonal in subspaces which are disjoint in terms of the Hilbert space of one of the two potentially entangled subsystems can simply be calculated as the weighted…
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their properties can be tuned by the twisting angle. In experiments with…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
In a floating water bridge the total radiation scattering of water stressed by a moderately strong electric field (1mV/nm) was compared to water without an applied electric field using X-ray and small angle neutron scattering. Structure…
Many variants of RNA, DNA, and even proteins can be considered semiflexible polymers, where bending stiffness, as a type of energetic penalty, competes with attractive van der Waals forces in structure formation processes. Here, we…
In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
A variety of topological Hamiltonians have been demonstrated in photonic platforms, leading to fundamental discoveries and enhanced robustness in applications such as lasing, sensing, and quantum technologies. To date, each topological…
In this paper, a novel and robust algorithm is proposed for adaptive beamforming based on the idea of reconstructing the autocorrelation sequence (ACS) of a random process from a set of measured data. This is obtained from the first column…
We extend Mulliken's theory of ground state charge transfer in a donor-acceptor complex to excited state charge transfer between pairs of identical $\pi$-conjugated oligomers, one of which is in the optically excited state and the other in…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
Atomic negative ions are fragile quantum systems in which correlation among the valence electrons plays a very important role. For doubly excited states correlation becomes dominant. Photodetachment is the process where a negative ion…
We have investigated interlayer interactions in the bilayer PtTe$_{2}$ system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB,…
We employ five {\pi}-conjugated model materials of different molecular shape --- oligomers and cyclic structures --- to investigate the extent of exciton self-trapping and torsional motion of the molecular framework following optical…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
Pi-conjugated segments - chromophores - constitute the electronically active units of polymer materials used in organic electronics. To elucidate the effect of bending of these linear moieties on elementary electronic properties such as…