Related papers: Quantitative Predictions of Photoelectron Spectra …
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental…
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
High-order harmonic generation in polyatomic molecules generally involves multiple channels, each associated with a different orbital. Their unambiguous assignment remains a major challenge for high-harmonic spectroscopy. Here we present a…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
An accurate analytic model describing high-harmonic generation (HHG) in solids is derived. Extensive first-principles simulations within a time-dependent density-functional framework corroborate the conclusions of the model. Our results…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
We analyse recently measured nonlinear photoemission spectra from Ag surfaces that reveal resonances whose energies do not scale with the applied photon energy but stay pinned to multiples of bulk plasmon energy $\hbar\omega_p$ above the…
Probing optical excitations with nanometer resolution is important for understanding their dynamics and interactions down to the atomic scale. Electron microscopes currently offer the unparalleled ability of rendering spatially-resolved…
Recently, Song et al [Nature 462, 1039 (2009)] employed transition-voltage spectroscopy to demonstrate that the energy $\varepsilon_H$ of the highest occupied molecular orbital (HOMO) of single-molecule transistors can be controlled by a…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
We report a theoretical description and experimental implementation of a novel two-dimensional coherent excitation spectroscopy based on quasi-steady-state photoinduced absorption measurement of a long-lived nonlinear population. We have…
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…