Related papers: Transforming nonlocality into frequency dependence…
All spectrometers rely on some mechanism to achieve spectral selectivity; common examples include gratings, prisms, and interferometers with moving mirrors. We experimentally demonstrated and validated a spectroscopic technique -- here…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We put forward a first-principle NonEquilibrium Green's Function (NEGF) approach to calculate the transient photoabsorption spectrum of optically thin samples. The method can deal with pump fields of arbitrary strength, frequency and…
Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Spectral functions play a central role in the characterization of a wide range of physical systems, including strongly interacting quantum field theories and many-body systems. Their non-perturbative determination from Euclidean correlation…
Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…
We investigate the influence of a time dependent, homogeneous electric field on scattering properties of non-interacting electrons in an arbitrary static potential. We develop a method to calculate the (Keldysh) Green's function in two…
Weak measurement is a new technique which allows one to describe the evolution of postselected quantum systems. It appears to be useful for resolving a variety of thorny quantum paradoxes, particularly when used to study properties of pairs…
Optical pump-probe spectroscopy is a powerful tool for the study of non-equilibrium electronic dynamics and finds wide applications across a range of fields, from physics and chemistry to material science and biology. However, a shortcoming…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
Performing an in-depth analysis of the photoemission spectra along the nodal direction of the high temperature superconductor Bi-2212 we have developed a procedure to determine the underlying electronic structure and established a precise…
We discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in the form convenient for implementation of Green function techniques, and their expressions in terms of…
The homogeneity of filter media is important for material selection and quality control, along with the specific weight (nominal grammage) and the distribution of the local weight. Cloudiness or formation is a concept used to describe…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
The spectral function for finite nuclei is computed within the framework of the Local Density Approximation, starting from nuclear matter spectral functions obtained with a realistic nucleon-nucleon interaction. The spectral function is…
Extracellular local field potentials (LFP) are usually modeled as arising from a set of current sources embedded in a homogeneous extracellular medium. Although this formalism can successfully model several properties of LFPs, it does not…