Related papers: Simulating Vibronic Spectra without Born-Oppenheim…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
We use N-body simulations to study the nonlinear structure formation in brane-induced gravity, developing a new method that requires alternate use of Fast Fourier Transforms and relaxation. This enables us to compute the nonlinear matter…
Further development of a previously introduced method for numerically simulating magnetic spin waves is presented. Together with significant improvements in speed, the method now allows one to calculate the energy absorbed by the various…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
Optical spectroscopy provides a powerful, contact-free probe of topological quantum states, yet exact constraints on antisymmetric Hall absorption remain much less well developed than their longitudinal counterparts. Motivated by earlier…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…
We present a real-space spectral method for computing the orbital magnetization of crystals. Starting from the commutator form of the orbital magnetization operator, we formulate an energy-resolved spectral function that is amenable to…
The primary steps of photosynthesis rely on the generation, transport, and trapping of excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured vibrational spectra, combining many discrete intra-pigment…
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
We introduce an approximate phase-space technique to simulate the quantum dynamics of interacting bosons. With the future goal of treating Bose-Einstein condensate systems, the method is designed for systems with a natural separation into…
We develop a method to simulate the excitonic dynamics of realistic photosynthetic light harvesting systems including non-Markovian coupling to phonon degrees of freedom, under excitation by N-photon Fock state pulses. This method combines…
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems…
A simple design paradigm for making broad-band ultra-thin plasmonic absorbers is introduced. The absorber's unit cell is composed of sub-units of various sizes, resulting in nearly 100% absorbance at multiple adjacent frequencies and high…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
While phonons and their related properties have been studied comprehensively in bulk materials, a thorough understanding of surface phonons for nanoscale objects remains elusive. Infra-red imaging methods with photons or electrons exist,…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
Energy of propagating electromagnetic waves can be fully absorbed in a thin lossy layer, but only in a narrow frequency band, as follows from the causality principle. On the other hand, it appears that there are no fundamental limitations…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…