相关论文: Quantifying the error of the core-valence separati…

The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…

Compressive sensing (CS) is a data acquisition technique that measures sparse or compressible signals at a sampling rate lower than their Nyquist rate. Results show that sparse signals can be reconstructed using greedy algorithms, often…

Contrast variation small-angle neutron scattering (CV-SANS) is a powerful tool to evaluate the structure of multi-component systems by decomposing scattering intensities $I$ measured with different scattering contrasts into partial…

A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…

Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…

Robust continuous-variable (CV) quantum information processing requires correcting realistic errors in bosonic systems, but all existing schemes rely on auxiliary Gottesman-Kitaev-Preskill (GKP) states which the preparation and operation…

Pulse distortion, as one of the coherent error sources, hinders the characterization and control of qubits. In the semiconductor quantum dot system, the distortions on measurement pulses and control pulses disturb the experimental results,…

Generalized parton distributions provide a unifying framework for the interpretation of exclusive reactions at high $Q^2$. The most promising reaction for the investigation of these distributions is the hard production of photons using…

Compressed sensing (CS) involves sampling signals at rates less than their Nyquist rates and attempting to reconstruct them after sample acquisition. Most such algorithms have parameters, for example the regularization parameter in LASSO,…

We test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and X-ray peak separations. We find that the mean field theory is surprisingly accurate, even…

We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…

The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…

Variational quantum circuits (VQCs) have shown great potential in near-term applications. However, the discriminative power of a VQC, in connection to its circuit architecture and depth, is not understood. To unleash the genuine…

Cross-validation (CV) is one of the most widely used techniques in statistical learning for estimating the test error of a model, but its behavior is not yet fully understood. It has been shown that standard confidence intervals for test…

We present a data analysis pipeline for CMB polarization experiments, running from multi-frequency maps to the power spectra. We focus mainly on component separation and, for the first time, we work out the covariance matrix accounting for…

We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD), for the calculation of relativistic…

We study quadrupole and monopole core polarization using harmonic oscillator wave functions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…

Combining dispersion and operator product expansion techniques, we derive the conformal partial wave decomposition of the virtual Compton scattering amplitude in terms of complex conformal spin to twist-two accuracy. The perturbation theory…

We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…

A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…