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Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving differential equations, yet their application to quantum scattering problems has been hindered by the oscillatory, non-decaying nature of scattering wave…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
Estimating simulation-ready scenes from real-world observations is crucial for downstream planning and policy learning tasks. Regretfully, existing methods struggle in cluttered environments, often exhibiting prohibitive computational cost,…
We have developed and implemented a new ab initio code, CERES (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties…
The Kitaev model is a beautiful example of frustrated interactions giving rise to deep and unexpected phenomena. In particular, its classical version has remarkable properties stemming from exponentially large ground state degeneracy. Here,…
This thesis is dedicated to the study of electron and neutrino scattering on nuclei, with special emphasis on meson-exchange currents (MEC) and short-range correlations (SRC) between nucleon pairs in one-particle emission processes. In…
We present a numerical implementation of the infinite-range exterior complex scaling (irECS) [Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field (TD-CASSCF)…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We introduce Multi-Iteration Stochastic Optimizers, a novel class of first-order stochastic methods that control the relative $L^2$ error using successive control variates along the iteration path. By exploiting correlations between…
Both the neutron skin thickness $\Delta R_{np}$ of atomic nuclei and the low-energy neutrino-nucleon ($\nu N$) interactions are of fundamental importance in nuclear and particle physics, astrophysics as well as new physics beyond the…
The rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the $(3N-8)$-dimensional manifold of degeneracy -- is well-understood geometrically, its…
Optically addressable paramagnetic defects in wide-band-gap semiconductors are promising platforms for quantum communications and sensing. The presence of avoided crossings between the electronic levels of these defects can substantially…
This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
In this paper, we propose a new convergent conic programming hierarchy of relaxations involving both semi-definite cone and second-order cone constraints for solving nonconvex polynomial optimization problems to global optimality. The…
We present distributed subgradient methods for min-max problems with agreement constraints on a subset of the arguments of both the convex and concave parts. Applications include constrained minimization problems where each constraint is a…
We give a brief report on the basic properties and cutoff scale of our new configuration set (HAL-Conf-2023). We generated 8,000 trajectories of the gauge configurations on $96^4$ lattices with the same lattice parameters as the PACS…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
In this work, we study integrated sensing and communication (ISAC) networks with the aim of effectively balancing sensing and communication (S&C) performance at the network level. Focusing on monostatic sensing, the tool of stochastic…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…