相关论文: Analytical and numerical expressions for the numbe…

A new density matrix and corresponding quantum kinetic equations are introduced for fermions undergoing coherent evolution either in time (coherent particle production) or in space (quantum reflection). A central element in our derivation…

The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a…

We find the exponential generating function for permutations with all valleys even and all peaks odd, and use it to determine the asymptotics for its coefficients, answering a question posed by Liviu Nicolaescu. The generating function can…

The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…

Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…

Consider a population evolving as a discrete-time supercritical multi-type Galton--Watson process. Suppose we run the process for $T$ generations, then sample $k$ individuals uniformly at generation $T$ and trace their genealogy backwards…

In the stochastic frontier model, the composed error term consists of the measurement error and the inefficiency term. A general assumption is that the inefficiency term follows a truncated normal or exponential distribution. In a wide…

Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers $\{n_i\}$. A recent analysis of the pure…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…

Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab…

A framework to calculate two-particle matrix elements for fully antisymmetrized three-cluster configurations is presented. The theory is developed for a scattering situation described in terms of the Algebraic Model. This means that the…

A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…

Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…

The $k$-core decomposition is a widely studied summary statistic that describes a graph's global connectivity structure. In this paper, we move beyond using $k$-core decomposition as a tool to summarize a graph and propose using $k$-core…

We study $q$-deformed random unitary ensembles associated with the weight function of the Al-Salam--Carlitz orthogonal polynomials, indexed by a parameter $a < 0$. In the special case $a = -1$, the model reduces to the $q$-deformed Gaussian…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

In this paper, we count a dual set of Stirling permutations by the number of alternating runs. Properties of the generating functions, including recurrence relations, grammatical interpretations and convolution formulas are studied.

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We find conditions required to achieve complete population transfer, via coherent population trapping, from an initial state to a designated final state at a designated time in a degenerate $n$-state atom, where transitions are caused by an…