相关论文: Energy-dependent frame transformation theory for d…

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…

We develop an approach to QCD evolution based on the sequential Born-Oppenheimer approximations that include higher and higher frequency modes as the evolution parameter is increased. This Born-Oppenheimer renormalization group is a general…

Energy decay is established for the damped wave equation on compact Riemannian manifolds where the damping coefficient is allowed to depend on time. Using a time dependent observability inequality, it is shown that the energy of solutions…

Dielectronic recombination resonance strengths, energy-differential cross sections, and recombination rate coefficients are calculated fully relativistically for Fe$^{2+}$ ions. The ground-state and resonance energies are determined using…

A quantum two-state system, weakly coupled to a heat bath, is traditionally studied in the Born-Markov regime under the secular approximation with completely positive linear master equations. Despite its success, this microscopic approach…

The non-hermitian quantum dynamics of excitonic energy transfer in photosynthetic systems is investigated using a dissipative two-level dimer model. The approach is based on the Green's function formalism which permits consideration of…

A strategy is developed for writing the time-dependent Schr\"{o}dinger Equation (TDSE), and more generally the Dyson Series, as a convolution equation using recursive Fourier transforms, thereby decoupling the second-order integral from the…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly-occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the…

As a physically motivated and computationally simple model for cold atomic and molecular collisions, the multichannel quantum defect theory (MQDT) with frame transformation (FT) formalism provides an analytical treatment of scattering…

We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…

Modeling radiative recombination is crucial to the analysis of photonic energy converters. In this work, a local radiative recombination coefficient is defined and derived based on fluctuational electrodynamics that is applicable to…

The exact solutions of the $D^{(1)}_3$ model (or the $so(6)$ quantum spin chain) with either periodic or general integrable open boundary conditions are obtained by using the off-diagonal Bethe Ansatz. From the fusion, the complete operator…

A quantitative theoretical study of the dissociative recombination of SH$^+$ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH$^+$ and…

The radiative recombination of a free electron into an excited state of a bare, high-Z ion is studied, together with its subsequent decay, within the framework of the density matrix theory and Dirac's relativistic equation. Special…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, time-reversed solutions) for all nuclear positions…

This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…

We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…

The frequency dependence of the self energy of a general many--body problem is identified as a main obstacle in correlation calculations based on local approaches. A frequency independent formulation is proposed instead and proven to yield…