Related papers: Simulating X-ray Photoelectron Spectra With Strong…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
In contrast with Mercer kernel-based approaches as used e.g., in Kernel Principal Component Analysis (KPCA), it was previously shown that Singular Value Decomposition (SVD) inherently relates to asymmetric kernels and Asymmetric Kernel…
Coherent coupling between spatially separated systems has long been explored as a necessary requirement for quantum information and cryptography. Recent discoveries suggest such phenomena appear in a much wider range of processes, including…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
Use expert visualization or conventional clinical indices can lack accuracy for borderline classications. Advanced statistical approaches based on eigen-decomposition have been mostly concerned with shape and motion indices. In this paper,…
Multiexponential modeling of relaxation or diffusion MR signal decays is a popular approach for estimating and spatially mapping different microstructural tissue compartments. While this approach can be quite powerful, it is also limited by…
We show both theoretically and experimentally that scanning tunneling spectroscopy (STS) images of semiconductor quantum dots may display clear signatures of electron-electron correlation. We apply many-body tunneling theory to a realistic…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
Field-of-view and resolution trade-offs in X-Ray micro-computed tomography (micro-CT) imaging limit the characterization, analysis and model development of multi-scale porous systems. To this end, we developed an applied methodology…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Atmospheric escape is crucial to understand the evolution of planets in and out of the Solar system and to interpret atmospheric observations. While hydrodynamic escape simulations have been actively developed incorporating detailed…
Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…
We study the phases of strongly correlated electron systems in two spatial dimensions in the framework of AdS${}_4$/CFT${}_3$ correspondence. The AdS (gravity) model consists of a Dirac fermion coupled to electromagnetic field and gravity.…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH,…
The electronic structure of high-quality van der Waals multiferroic CuCrP$_2$S6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption…