相关论文: Correlation consistent effective core potentials f…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (<81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost…
A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EV$_{ex}$-PW$_{co}$-GGA, and EV$_{ex}$-GGA-LDA$_{co}$ schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases.…
Extensions of the eikonal approximation to low energy (20MeV/nucleon typically) are studied. The relation between the dynamical eikonal approximation (DEA) and the continuum-discretized coupled-channels method with the eikonal approximation…
We present a comprehensive global analysis of Energy-Energy Correlation (EEC) data in electron-positron annihilation into hadrons, spanning a wide range of center-of-mass energies ($7.7\,\,\text{GeV}\!\leq\!\sqrt{s}\!\leq\!…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
This paper presents a fully-corrected measurement of the energy-energy correlator (EEC) within jets in pp collisions. The EEC traces the energy flow as a highly energetic parton undergoes a QCD shower followed by the confinement of partons…
Neutron-deuteron scattering in the context of ``pion-less'' Effective Field Theory at very low energies is investigated to next-to-next-to-leading order. Convergence is improved by fitting the two-nucleon contact interactions to the tail of…
Measurements of electroweak precision observables at future electron-positron colliders, such as the CEPC, FCC-ee, and ILC, will be sensitive to physics at multi-TeV scales. To achieve this sensitivity, precise predictions for the Standard…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
Rate-compatible error-correcting codes (ECCs), which consist of a set of extended codes, are of practical interest in both wireless communications and data storage. In this work, we first study the lower bounds for rate-compatible ECCs,…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
In recent years, there has been growing interest in tetrafluoropropene HFO1234ze(E) (C$_{3}$H$_{2}$F$_{4}$) for Resistive Plate Chambers (RPCs). This novel gas is considered a promising alternative to the standard mixtures currently used in…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
Combined relativistic configuration interaction and many-body perturbation calculations are performed for the 359 fine-structure levels of the $2s^2 2p^3$, $2s 2p^4$, $2p^5$, $2s^2 2p^2 3l$, $2s 2p^3 3l$, $2p^4 3l$, and $2s^2 2p^2 4l$…