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The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
Motivated by the question of how macromolecules assemble, the notion of an {\it assembly tree} of a graph is introduced. Given a graph $G$, the paper is concerned with enumerating the number of assembly trees of $G$, a problem that applies…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
We observe the low-lying excitations of a molecular dimer formed by two electrons in a GaAs semiconductor quantum dot in which the number of confined electrons is tuned by optical illumination. By employing inelastic light scattering we…
Once the periodic properties of elements were unveiled, chemical bonds could be understood in terms of the valence of atoms. Ideally, this rationale would extend to quantum dots, often termed artificial atoms, and quantum computation could…
A detailed study of $\alpha$-clusters decay is exhibited by incorporating crucial microscopic nuclear structure information into the estimations of half-life and preformation factor. For the first time, using the k-cross validation…
An analytical microscopic theory for the resonant multiple scattering of light by cold atoms with arbitrary internal degeneracy is presented. It permits to calculate the average amplitude and the average intensity for one-photon states of…
The understanding of complex quantum many-body systems has been vastly boosted by tensor network (TN) methods. Among others, excitation spectrum and long-range interacting systems can be studied using TNs, where one however confronts the…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…
In quantum electrodynamics, optical processes are theoretically described by double-sided Feynman diagrams. This formalism is powerful in the case of molecules but proves inappropriate to account for light-matter interactions within complex…
The nuclear shell model is one of the prime many-body methods to study the structure of atomic nuclei, but it is hampered by an exponential scaling on the basis size as the number of particles increases. We present a shell-model quantum…
We study the mathematical properties of a general model of cell division structured with several internal variables. We begin with a simpler and specific model with two variables, we solve the eigenvalue problem with strong or weak…
We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…
We present numerical simulations that allow us to compute the number of ways in which $N$ particles can pack into a given volume $V$. Our technique modifies the method of Xu et al. (Phys. Rev. Lett. 106, 245502 (2011)) and outperforms…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We consider two-dimensional (2D) "artificial atoms" confined by an axially symmetric potential $V(\rho)$. Such configurations arise in circular quantum dots and other systems effectively restricted to a 2D layer. Using the semiclassical…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…