Related papers: Efficient configuration-interaction models for pho…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). In particular, we address two main issues: the…
We present an \emph{ab-initio} approach for computing the photoionization spectrum near autoionization resonances in multi-electron systems. While traditional (Hermitian) theories typically require computing the continuum states, which are…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Multi-component quantum systems in strong interaction with their environment are receiving increasing attention due to their importance in a variety of contexts, ranging from solid state quantum information processing to the quantum…
To constrain theoretical models of high-mass star formation, observational signatures of mass accretion in O-type forming stars are desirable. Using the JVLA, we have mapped the hot and dense molecular gas in the hot core NGC7538 IRS1, with…
This study presents the MATRICS framework (Modeling Aggregated Tensors for Relativistic Ion Collision Simulations) that implements modular workflows to enable parallel execution of particle generation, grid construction, and tensor…
We study $N$ interacting massless Dirac fermions confined in a two-dimensional quantum dot. Physical realizations of this problem include a graphene monolayer and the surface state of a strong topological insulator. We consider both a…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
Functional properties of mixed ionic electronic conductors (MIECs) can be radically modified by (de)insertion of mobile charged defects. A complete control of this dynamic behaviour has multiple applications in a myriad of fields including…
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
We study the effect of coupling an electronic reservoir to a Hubbard model and to a Dimer Hubbard Model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and…
We describe the formation of charge- and spin-density patterns induced by spin-selective photoexcitations of interacting fermionic systems in the presence of a microstructure. As an example, we consider a one-dimensional Hubbard-like system…
Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions (CPIs) is a critical component in this process, enabling…
Large-scale calculations of atomic structures and radiative properties have been carried out for singly, doubly- and trebly ionized cerium. For this purpose, the purely relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method was…
Based on a parametric point-wise decomposition, a kind of isospectral deformation, of the exact one-particle probability density of an externally confined, analytically solvable interacting two-particle model system we introduce the…
Accuracy in the topology and statistics of a simulated Epoch of Reionization (EoR) are vital to draw connections between observations and physical processes. While full radiative transfer models produce the most accurate reionization…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
Photoionization of molecular species is, essentially, a multi-path interferometer with both experimentally controllable and intrinsic molecular characteristics. In this work, XUV photoionization of impulsively aligned molecular targets…