Related papers: Two-dimensional electronic spectroscopy from first…
The second in a two-part series, this paper extends the 3rd-order Spectral Representation Method for simulation of ergodic multi-variate stochastic processes according to a prescribed cross power spectral density and cross bispectral…
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…
We present $\mathcal{O}(N^2)$ estimators for the small-scale power spectrum and bispectrum in cosmological simulations. In combination with traditional methods, these allow spectra to be efficiently computed across a vast range of scales,…
A new scheme is proposed which will permit electron spin resonance pulse techniques to be used to realize a quantum computer with a 100 qbits, or more. The computation is performed on effective pure states which correspond to off-diagonal…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
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…
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…
This paper introduces a generalised 3rd-order Spectral Representation Method for the simulation of multi-dimensional stochastic fields with asymmetric non-linearities. The simulated random fields satisfy a prescribed Power Spectrum and…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Radiative transfer effects need to be taken into account when analysing spectral line observations. When the data are not sufficient for detailed modelling, simpler methods are needed. The escape probability formalism (EPF) is one such…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
The time-dependent surface flux (t-SURFF) method is introduced for computing of strong-field infrared photo-ionization spectra of atoms by numerically solving the time-dependent Schr\"odinger equation on minimal simulation volumes. The…
We numerically analyze the use of intense entangled twin beams for ultra-sensitive spectroscopic measurements in chemical and biological systems. The examined scheme makes use of intense frequency-modulated (chirped) entangled beams to…
Microstructure characterisation has been greatly enhanced through the use of electron backscatter diffraction (EBSD), where rich maps are generated through analysis of the crystal phase and orientation in the scanning electron microscope…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
Recent interest in the role of quantum mechanics in the primary events of photosynthetic energy transfer has led to a convergence of nonlinear optical spectroscopy and quantum optics on the topic of energy-transfer dynamics in…
Entangled two-photon spectroscopy is expected to provide advantages compared with classical protocols. It is achieved by coherently controlling the spectral properties of energy-entangled photons. We present here an experimental setup that…