相关论文: Generalized Relativistic Effective Core Potential …
The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effective core potential (RECP)formalisms. Contributions of the…
Shape constraints (such as non-negativity, monotonicity, convexity) play a central role in a large number of applications, as they usually improve performance for small sample size and help interpretability. However enforcing these shape…
The nucleon single-particle energies (SPEs) of the selected nuclei, that is, 16O, 40Ca, and 56Ni, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest order constrained…
A recent study [1] about the scaling with the aspect ratio (i.e. the ratio between the major and minor radius of the torus) of the dominant mode in Single Helical (SH) Reverse Field Pinch (RFP) plasmas has shown, at intermediate aspect…
We calculate $p\Xi^0$ potentials from the equal-time Bethe-Salpeter amplitude measured in the quenched QCD simulation with the spatial lattice volume, (4.4 fm)$^3$. The standard Wilson gauge action with the gauge coupling $\beta=5.7$ on…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion integrals (ERIs). The THC factorization is obtained via a…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
We review various approaches to approximating general relativistic effects in hydrodynamic simulations of stellar core collapse and post-bounce evolution. Different formulations of a modified Newtonian gravitational potential are presented.…
Molecular computing promises massive parallelization to explore solution spaces, but so far practical implementations remain limited due to off-target binding and exponential proliferation of competing structures. Here, we investigate the…
We derive the exact form of effective potential in Kerr geometry from the general relativistic radial momentum equation. The effective potential accurately mimics the general relativistic features, over the entire range of the spin…
Solutions of partial differential equations can often be written as surface integrals having a kernel related to a singular fundamental solution. Special methods are needed to evaluate the integral accurately at points on or near the…
Radiation Treatment Planning (RTP) is the process of planning the appropriate external beam radiotherapy to combat cancer in human patients. RTP is a complex and compute-intensive task, which often takes a long time (several hours) to…
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…
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition,…
Despite the fundamental nature of the inhomogeneous Poisson process in the theory and application of stochastic processes, and its attractive generalizations (e.g. Cox process), few tractable nonparametric modeling approaches of intensity…
We present an efficient procedure for computing resonances and resonant modes of Helmholtz problems posed in exterior domains. The problem is formulated as a nonlinear eigenvalue problem (NEP), where the nonlinearity arises from the use of…
Proton computed tomography (pCT) is a novel medical imaging modality for mapping the distribution of proton relative stopping power (RSP) in medical objects of interest. Compared to conventional X-ray computed tomography, where range…
In a general context of positive definite kernels $k$, we develop tools and algorithms for sampling in reproducing kernel Hilbert space $\mathscr{H}$ (RKHS). With reference to these RKHSs, our results allow inference from samples; more…
A technique to deal with Coulomb electron distortions in the analysis of (e,e'p) reactions is presented. Thereby, no approximations are made. The suggested technique relies on a partial-wave expansion of the electron wave functions and a…