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We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
We characterise asymptotic stability of port-Hamiltonian systems by means of matrix conditions using well-known resolvent criteria from $C_0$-semigroup theory. The idea of proof is based on a recent characterisation of exponential stability…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
The rotational spectrum of $^{15}$ND in its ground electronic $X^{3}\Sigma^{-}$ state has been observed for the first time. Forty-three hyperfine-structure components belonging to the ground and v = 1 vibrational states have been recorded…
We present a detailed study of the charmonium spectrum using anisotropic lattice QCD. We first derive a tree-level improved clover quark action on the anisotropic lattice for arbitrary quark mass. The heavy quark mass dependences of the…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
The even cadmium isotopes near the neutron midshell have long been considered good examples of vibrational nuclei. However, the vibrational nature of these nuclei has been questioned based on E2 transition rates that are not consistent with…
Traditional centralized stability analysis struggles with scalability in large complex modern power grids. This two-part paper proposes a compositional and equilibrium-free approach to analyzing power system stability. In Part I, we prove…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…
The current series of papers is concerned with stochastic stability of monotone dynamical systems by identifying the basic dynamical units that can survive in the presence of noise interference. In the first of the series, for the…
Lorentz symmetry is a foundational property of modern physics, underlying the standard model of particles and general relativity. It is anticipated that these two theories are low energy approximations of a single theory that is unified and…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
We consider countable system of harmonic oscillators on the real line with quadratic interaction potential with finite support and local external force (stationary stochastic process) acting only on one fixed particle. In the case of…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
In this article we study synchronization of systems of homogeneous phase-coupled oscillators with plastic coupling strengths and arbitrary underlying topology. The dynamics of the coupling strength between two oscillators is governed by the…
We have presented an elegant high energy quantum problem, namely, the full Dirac oscillator under axial magnetic field with its full solution. We have found the energy spectrum which is rich and at the same time has a novel structure. The…
By using the complete solution of the Milburn equation (beyond the Lindblad form that it is generally used) that describes intrinsic decoherence, we study the decaying dynamics of a displaced harmonic oscillator. We calculate the…