相关论文: Constrained relativistic mean field approach with …

We investigate the structure of the potential energy surfaces of the superheavy nuclei 258Fm, 264Hs, (Z=112,N=166), (Z=114,N=184), and (Z=120,N=172) within the framework of self-consistent nuclear models, i.e. the Skyrme-Hartree-Fock…

We present a novel approach to modeling dynamics of trapped, degenerate, weakly interacting Bose gases beyond the mean field limit. We transform a many-body problem to the interaction representation with respect to a suitably chosen part of…

The efficiency of adiabatic quantum evolution is governed by the evolution time $T$, which typically scales as $\mathcal{O}(\Delta^{-2})$ with the minimum energy gap $\Delta$. However, the rigorous lower bound is…

Adiabatic quantum computing (AQC) is a promising approach for discrete and often NP-hard optimization problems. Current AQCs allow to implement problems of research interest, which has sparked the development of quantum representations for…

The diabatic approach to collective nuclear motion is reformulated in the local-density approximation in order to treat the normal modes of a spherical nuclear droplet analytically. In a first application the adiabatic isoscalar modes are…

The energy landscapes of electrostatically charged particles embedded on constant mean curvature surfaces are analysed for a wide range of system size, curvature, and interaction potentials. The surfaces are taken to be rigid, and the…

A major challenge facing adiabatic quantum computing is that algorithm design and error correction can be difficult for adiabatic quantum computing. Recent work has considered addressing his challenge by using coherently controlled…

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…

We consider deterministic particle dynamics with time evolving weights and their associated Kolmogorov equation and mean-field equation. We prove existence and unique- ness for the limit PDE alongside estimates on the growth of the…

We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a…

Using the method of retarded potentials approximate formulas are obtained that describe the electromagnetic field outside the relativistic uniform system in the form of a charged sphere rotating at a constant speed. For the near, middle and…

The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…

Adiabatic pumping is a fundamental concept in the time-dependent transport of mesoscopic devices. To maximize pumping performance, i.e., the amount of pumping per unit time, it is necessary to carefully manage the driving speed, which…

We develop a new regularization method for the stress-energy tensor and the two-point function of free quantum scalar fields propagating in cosmological spacetimes. We proceed by extending the adiabatic regularization scheme with the…

Variational perturbation theory is used to determine the decay rates of metastable states across a cubic barrier of arbitrary height. For high barriers, a variational resummation procedure is applied to the complex energy eigenvalues…

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…

In honoring the seminal contribution of Henry Eyring and Michael Polanyi who first introduced the concept of potential energy surfaces (PESs) to describe chemical reactions in gas-phase [Z. Phys. Chem. 12, 279-311, (1931)], this work comes…

Present cosmological data are well explained assuming purely adiabatic perturbations, but an admixture of isocurvature perturbations is also permitted. We use a Bayesian framework to compare the performance of cosmological models including…

We derive rigorous one- and two-dimensional mean-field equations for cigar- and pancake-shaped dipolar Bose-Einstein condensates with arbitrary polarization angle. We show how the dipolar interaction modifies the contact interaction of the…

Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…