相关论文: A study of the decoherence correction derived from…

We present a new time-stepping criterion for N-body simulations that is based on the true dynamical time of a particle. This allows us to follow the orbits of particles correctly in all environments since it has better adaptivity than…

We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…

Photosynthesis is a highly efficient process, nearly 100 percent of the red photons falling on the surface of leaves reach the reaction center and get transformed into energy. Most theoretical studies on photosynthetic complexes focus…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…

Finding an efficient and compelling regularization of soft and collinear degrees of freedom at the same invariant mass scale, but separated in rapidity is a persistent problem in high-energy factorization. In the course of a calculation,…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…

We introduce a model of interacting Random Walk, whose hopping amplitude depends on the number of walkers/particles on the link. The mesoscopic counterpart of such a microscopic dynamics is a diffusing system whose diffusivity depends on…

The dynamics and decoherence of an electronic spin-1/2 qubit coupled to a bath of nuclear spins via hyperfine interactions in a quantum dot is studied. We show how exact results from the integrable solution can be used to understand the…

We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…

With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad attention. Floquet theorem and Floquet time-independent…

On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…

We derive a factorization formula for coherent and incoherent $ep$ diffraction using the soft collinear effective theory, utilizing multiple power expansion parameters to handle different kinematic regions. This goes beyond the known…

Triple-$\alpha$ reaction rates have been determined well with the sequential process via the narrow resonances. However, the direct triple-$\alpha$ process at off-resonant energies still remains in unsolved problems. In the present report,…

The semi-inclusive decay processes of a top quark into a charged pseudo-scalar meson and a jet are studied within the framework of QCD factorization. The leading power of the decay matrix elements can be factorized into heavy-to-light quark…

Three algebraically stabilized finite element schemes for discretizing convection-diffusion-reaction equations are studied on adaptively refined grids. These schemes are the algebraic flux correction (AFC) scheme with Kuzmin limiter, the…

We compare four different types of equations of motion for reduced density matrix of a system of molecular excitons interacting with thermodynamic bath. All four equations are of second order in the linear system-bath interaction…

We present a computational approach for solving reaction-diffusion equations on evolving surfaces which have been obtained from cell image data. It is based on finite element spaces defined on surface triangulations extracted from time…

The precision of fixed-order calculations on the dihadron production in electron-positron annihilation is paramount for probing QCD factorization and constraining non-perturbative inputs. This paper investigates the QCD corrections to the…

Many physical questions in fluid dynamics can be recast in terms of norm constrained optimisation problems; which in-turn, can be further recast as unconstrained problems on spherical manifolds. Due to the nonlinearities of the governing…