相关论文: Constrained relativistic mean field approach with …
The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
We introduce a geometric framework for efficient few-parameter pulse optimization in multi-level quantum systems, enabling high-fidelity state transfer beyond the adiabatic limit. Our method interpolates smoothly between adiabatic and…
We establish well-posedness and maximal regularity estimates for linear parabolic SPDE in divergence form involving random coefficients that are merely bounded and measurable in the time, space, and probability variables. To reach this…
By building on the field energy minimization underpinnings of DIDACKS theory and by making certain natural assumptions about the general nature of the energy/density configuration of the Earth's interior it is shown that the problem of…
A novel method for calculating spectroscopic properties of medium-mass and heavy atomic nuclei with an odd number of nucleons is introduced, based on the framework of nuclear energy density functional theory and the particle-core coupling…
Being able to rigorously quantify the uncertainties in reaction models is crucial to moving this field forward. Even though Bayesian methods are becoming increasingly popular in nuclear theory, they are yet to be implemented and applied in…
We study nuclear reaction cross-sections for stable and unstable projectiles and targets within Glauber model, using densities obtained from various relativistic mean field formalisms. The calculated cross-sections are compared with the…
Modeling distributions of covariates, or density estimation, is a core challenge in unsupervised learning. However, the majority of work only considers the joint distribution, which has limited utility in practical situations. A more…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
This paper solves a new class of optimization problems under uncertainty, called Probable Event Constrained Optimization (PECO), which optimizes an objective function of decision variables and subjects to a set of Probable Event Constraints…
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
Adiabatic limit is the presumption of the adiabatic geometric quantum computation and of the adiabatic quantum algorithm. But in reality, the variation speed of the Hamiltonian is finite. Here we develop a general formulation of adiabatic…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
We develop both relativistic mean field and beyond approaches for hypernuclei with possible quadrupole-octupole deformation or pear-like shapes based on relativistic point-coupling energy density functionals. The symmetries broken in the…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…
A relativistic extension of the particle-particle hole-hole ring-diagram many-body formalism is developed by using the Dirac equation for single-particle motion in the medium. Applying this new formalism, calculations are performed for…