相关论文: Constrained relativistic mean field approach with …
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
The theory of gravitationally induced adiabatic particle production offers an alternative approach to exploring the accelerating expansion of the universe. However, existing models generally lack a well-defined field-action formulation.…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
A new model that includes the time-dependent dynamics of the single-particle (s.p.) motion in conjunction with the macroscopic evolution of the system is proposed for describing the compound nucleus (CN) formation in fusion of heavy nuclei.…
The microscopically constrained relativistic mean field theory is used to investigate the superdeformation for Pb isotopes. The calculations show that there exists a clear superdeformed minimum in the potential energy surfaces with four…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
The present study introduce a novel approach, the Chebyshev shape parametrization, to describe the geometric configurations of atomic nuclei, with a particular emphasis on fission dynamics. In this framework, the nuclear surface is…
A systematic Bayesian framework is developed for physics constrained parameter inference ofstochastic differential equations (SDE) from partial observations. The physical constraints arederived for stochastic climate models but are…
The relativistic mean field approach, within a theoretical framework known as the chiral confining model incorporating chiral symmetry breaking and quark confinement effects, is applied for the first time to finite nuclei. Model parameters…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…
Background: Average energies of nuclear collective modes may be efficiently and accurately computed using a non-relativistic constrained approach without reliance on a random phase approximation (RPA). Purpose: To extend the constrained…
By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…
The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method…
The standard relativistic mean-field model is extended by including dynamical effects that arise in the coupling of single-nucleon motion to collective surface vibrations. A phenomenological scheme, based on a linear ansatz for the energy…
Questions are raised about certain experimental and theoretical claims that atoms may be stabilized into their bound states, and prevented from achieving full ionization, by the application of adiabatic, ultraintense, high-frequency laser…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…