Related papers: Effective core potentials as a pathway to self-int…
We present new interaction potential curves, calculated from first-principle, for the He$(^3$S)$...$H$_2$ and He$(^3$S)$...$Ar systems, relevant in Penning's ionization experiments. Two different approaches were applied: supermolecular…
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
A self-iterating soft equalizer (SISE) consisting of a few relatively weak constituent equalizers is shown to provide robust performance even in severe intersymbol interference (ISI) channels that exhibit deep nulls and valleys within the…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
We present SuCor, a method for correcting susceptibility induced geometric distortions in echo planar imaging (EPI) using optimal transport (OT) along the phase encoding direction. Given a pair of reversed phase encoding EPI volumes, we…
When applied to a single nucleon, nuclear energy density functionals may yield a non-vanishing internal energy thus implying that the nucleon is interacting with itself. It is shown how to avoid this unphysical feature for semi-local…
The Silicon Electron Multiplier (SiEM) is a novel sensor concept for minimum ionizing particle (MIP) detection which uses internal gain and fine pitch to achieve excellent temporal and spatial resolution. In contrast to sensors where the…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Quantum error mitigation has been extensively explored to increase the accuracy of the quantum circuits in noisy-intermediate-scale-quantum (NISQ) computation, where quantum error correction requiring additional quantum resources is not…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We reanalize data collected with the DarkSide-50 experiment and recently used to set limits on the spin-independent interaction rate of weakly interacting massive particles (WIMPs) on argon nuclei with an effective field theory framework.…
A controversial issue on whether the electron-phonon interaction (EPI) is crucial for high-temperature superconductivity or it is weak and inessential has remained one of the most challenging problems of contemporary condensed matter…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…