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In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
A collective description of density matrix is presented for identical multi-level atoms, which are either excited initially, driven coherently or pumped incoherently. The density matrix is defined as expectation value of projection or…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Understanding the limitations imposed by noise on current and next-generation quantum devices is a crucial step towards demonstrating practical quantum advantage. In this work, we investigate the accumulation of entropy density as a…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We introduce a numerical method for computing spectral densities, and apply it to the evaluation of the local density of states (LDOS) of sparse Hamiltonians derived from tight-binding models. The approach, which we call the high-order…
The fidelity estimation between two quantum states is crucial for quantum computation and information science. However, an efficacious method for this, especially for mixed states and higher-dimensional density matrices, remains elusive.…
We present alphaPDE, a new multivariate analysis technique for parameter estimation. The method is based on a direct construction of joint probability densities of known variables and the parameters to be estimated. We show how posterior…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The Kernel Polynomial Method (KPM) is a well-established scheme in quantum physics and quantum chemistry to determine the eigenvalue density and spectral properties of large sparse matrices. In this work we demonstrate the high optimization…
To study shape fluctuations of nuclei in transitional regions, the collective Hamiltonian method has often been employed. We intend to construct the quadrupole collective Hamiltonian with the collective inertial functions given by the local…
We compare the low-energy partial wave analyses $\pi N$ scattering with a high-energy data via finite energy sum rules. We construct a new set of amplitudes by matching the imaginary part from the low-energy analysis with the high-energy,…
We develop the Fourier-Laplace Inversion of the Perturbation Theory (FLIPT), a novel numerically exact "black box" method to compute perturbative expansions of the density matrix with rigorous convergence conditions. Specifically, the FLIPT…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
The finite nucleus incompressibility $K^A$ is evaluated using the coherent density fluctuation model with the extended relativistic mean field density. The relativistic energy density functional for nuclear matter is replaced by the local…
In this paper, we study the accuracy of Irving-Kirkwood type of formulas for the approximation of continuum quantities from atomistic simulations. Such formulas are derived by expressing the displacement, deformation gradient and stress in…
Quantum phase estimation is at the heart of most quantum algorithms with exponential speedup. In this letter we demonstrate how to utilize it to compute the dynamical response functions of many-body quantum systems. Specifically, we design…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
Finite element method (FEM) modeling of the volumetric expansion phenomenon associated with the accumulation of irradiation was performed on rocks in a concrete for nuclear power plant. The FEM mesh of sandstone, tuff, and granite was…
A coarse-grained computational procedure based on the Finite Element Method is proposed to calculate the normal modes and mechanical response of proteins and their supramolecular assemblies. Motivated by the elastic network model, proteins…