相关论文: Two-step method for precise calculation of core pr…

Precision searches for time-reversal symmetry violating interactions in polar molecules are extremely sensitive probes of high energy physics beyond the Standard Model. To extend the reach of these probes into the PeV regime, long coherence…

Nowadays quantum-mechanical theory allows one to reliably calculate the processes of 2p radioactivity (true three-body decays) and the corresponding energy and angular correlations up to distances of the order of 1000 fm. However, the…

Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…

An eight-component formalism is proposed for the relativistic two-fermion problem. In QED, it extends the applicability of the Dirac equation with hyperfine interaction to the positronium case. The use of exact relativistic two-body…

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…

Robust tensor principal component analysis (RTPCA) can separate the low-rank component and sparse component from multidimensional data, which has been used successfully in several image applications. Its performance varies with different…

Principal component analysis has been widely adopted to reduce the dimension of data while preserving the information. The quantum version of PCA (qPCA) can be used to analyze an unknown low-rank density matrix by rapidly revealing the…

Starting from the relativistic form of the Bonn potential as a bare nucleon-nucleon interaction, the full Relativistic Brueckner-Hartree-Fock (RBHF) equations are solved for finite nuclei in a fully self-consistent basis. This provides a…

We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density…

In the context of ultra-relativistic nuclear collisions, we present a fast method for calculating the final particle spectra after the direct decay of resonances from a Cooper-Frye integral over the freeze-out surface. The method is based…

Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…

The mass spectra and electromagnetic decay rates of charmonium, bottomonium and B_c mesons are comprehensively investigated in the relativistic quark model. The presence of only heavy quarks allows the expansion in powers of their…

Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single particle imaging experiments. The response of molecules to external ac electric fields is governed by their polarizability tensor,…

We derive some new inf-sup and sup-inf formulae for the so-called effective multiplication factor arising in the study of reactor analysis. We treat in a same formalism the transport equation and the energy-dependent diffusion equation.

Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [Parkhill and Head-Gordon,…

A Kepler solver is an analytical method used to solve a two-body problem. In this paper, we propose a new correction method by slightly modifying the Kepler solver. The only change to the analytical solutions is that the obtainment of the…

A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…

The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…

We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the…

A new algorithm for calculating the spin- and parity-dependent shell model nuclear level densities using the moments method in the proton-neutron formalism is presented. A new, parallelized code based on this algorithm was developed and…