相关论文: Generalized Relativistic Effective Core Potential …
Nuclear Generalized Parton Distributions (GPDs), a unique tool to access several crucial features of nuclear structure, could be measured in the coherent channel of hard exclusive processes, such as deep electroproduction of photons and…
Random Phase Approximation (RPA) is the basic method for calculation of excited states of nuclei over the Hartree-Fock ground state, suitable also for energy density functionals (EDF or DFT). We developed a convenient formalism for…
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption on surfaces, as well as the strength of chemical bonding…
While the no-core shell model is a state-of-the-art microscopic approach to low-energy nuclear structure, its intense computational requirements lead us to consider time-honored approximations such as the Hartree-Fock (HF) approximation and…
We propose Rotate, Clip, and Partition (RCP), a quantization-aware training (QAT) approach that first realizes extreme compression of LLMs with W2A4KV4(2-bit weight, 4-bit activation, and 4-bit KV cache) configuration. RCP integrates recent…
We develop a new theoretical framework for the treatment of heavy quark (HQ) resonances within heavy quark effective theory (HQET). This framework uses on-shell recursion techniques to express the resonant amplitude as a product of on-shell…
The structure and the weak interaction mediated rates of the heavy waiting point (WP) nuclei $^{80}$Zr, $^{84}$Mo, $^{88}$Ru, $^{92}$Pd and $^{96}$Cd along $N = Z$ line were studied within the interacting boson model-1 (\mbox{IBM-1}) and…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing…
In this article we give a molecular reconstruction theorem for $H_{\omega}^{p(\cdot)}(\mathbb{R}^{n})$. As an application of this result and the atomic decomposition developed in [5] we show that classical singular integrals can be extended…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
Accurate gravity field calculations are necessary for landing on planets, moons, asteroids, minimoons, or other irregularly shaped bodies, but current methods become increasingly inaccurate and slow near the surface. We present high…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
Positive definite kernels and their associated Reproducing Kernel Hilbert Spaces provide a mathematically compelling and practically competitive framework for learning from data. In this paper we take the approximation theory point of view…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…