Related papers: Simulating X-ray Photoelectron Spectra With Strong…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
We have implemented a Monte Carlo algorithm to model and predict the response of various kinds of CCDs to X-ray photons and minimally-ionizing particles and have applied this model to the CCDs in the Chandra X-ray Observatory's Advanced CCD…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian,…
The theoretical calculation of the interaction of electromagnetic radiation with matter remains a challenging problem for contemporary $ab$ $initio$ electronic structure methods, in particular for x-ray spectroscopies. This is not only due…
This paper analyzes the performance of multicell massive multiple-input and multiple-output (MIMO) systems with variable-resolution analog-to-digital converters (ADCs). In such an architecture, each ADC uses arbitrary quantization…
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) energies and spectra (EA/IP-ADC(n), n = 2, 3). Our new…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Multidimensional coherent spectroscopy (MDCS) has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems. More recently, the technique has also been…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
We study an element agglomeration coarsening strategy that requires data redistribution at coarse levels when the number of coarse elements becomes smaller than the used computational units (cores). The overall procedure generates coarse…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
Cardiac magnetic resonance imaging improves on diagnosis of cardiovascular diseases by providing images at high spatiotemporal resolution. Manual evaluation of these time-series, however, is expensive and prone to biased and…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…