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We present a recursive algorithm for multi-coefficient inversion in nonlinear Helmholtz equations with polynomial-type nonlinearities, utilizing the linearized Dirichlet-to-Neumann map as measurement data. To achieve effective recursive…
We investgate the breakup of one-neutron halo nuclei in the Coulomb field of a target nucleus. In the post-form distorted wave Born approximation theory of this reaction, with only Coulomb distortions in the entrance and the outgoing…
We develop a range-separated stochastic resolution of identity approach for the $4$-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic resolution of identity and 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…
To address the issue of excessive quantum resource requirements in Kuperberg's algorithm for the dihedral hidden subgroup problem, this paper proposes a distributed algorithm based on the function decomposition. By splitting the original…
The two-sided Bogoliubov inequality for classical and quantum many-body systems is a theorem that provides rigorous bounds on the free-energy cost of partitioning a given system into two or more independent subsystems. This theorem…
We study the fragmentation of very large dimers into two singly charged ions caused by absorption of a photon. In this process a photo electron emitted from one atom of the dimer has certain chances to hit the other atom knocking out one of…
We propose a new method to describe three-body breakups of nuclei, in which the Lippmann-Schwinger equation is solved combining with the complex scaling method. The complex-scaled solutions of the Lippmann-Schwinger equation (CSLS) enables…
Thermodynamics is traditionally concerned with systems comprised of a large number of particles. Here we present a framework for extending thermodynamics to individual quantum systems, including explicitly a thermal bath and work-storage…
We study a two-dimensional Coulomb gas consisting of a mixture of particles carrying various positive multiple integer charges, confined on a unit circle. We consider the system in the canonical and grand canonical ensembles, and attempt to…
We analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of…
$N$-body simulation serves as a critical method for modeling cosmic evolution and poses a significant challenge in high-performance computing. We present CUBE2, an open-source cosmological $N$-body code emphasizing memory efficiency,…
A new approach is presented to evaluate multi-loop integrals, which appear in the calculation of cross-sections in high-energy physics. It relies on a fully numerical method and is applicable to a wide class of integrals with various mass…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…
The inversion of linear systems is a fundamental step in many inverse problems. Computational challenges exist when trying to invert large linear systems, where limited computing resources mean that only part of the system can be kept in…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
The discretized Bethe-Salpeter eigenvalue problem arises in the Green's function evaluation in many body physics and quantum chemistry. Discretization leads to a matrix eigenvalue problem for $H \in \mathbb{C}^{2n\times 2n}$ with a…