Related papers: Benchmarking the plasmon-pole and multipole approx…

We introduce a method to quantify the quality-of-fit between data and observables depending on the large scale Galactic magnetic field. We combine WMAP5 polarized synchrotron data and Rotation Measures of extragalactic sources in a joint…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0…

In many-body perturbation theory (MBPT) the self-energy \Sigma=iGW\Gamma plays the key role since it contains all the many body effects of the system. The exact self-energy is not known; as first approximation one can set the vertex…

Precision cosmology with gravitational wave (GW) sources requires a deeper understanding of the interplay between GW source population and cosmological parameters governing the dynamics of the Universe. With the swift increase in GW…

A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for…

Drip-line nuclei have very different properties from those of the valley of stability, as they are weakly bound and resonant. Therefore, the models devised for stable nuclei can no longer be applied therein. Hence, a new theoretical tool,…

Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…

We review Maxwell's multipole vectors, and elucidate some of their mathematical properties, with emphasis on the application of this tool to the cosmic microwave background (CMB). In particular, for a completely random function on the…

We formulate an algorithm to lower bound the fidelity between quantum many-body states only from partial information, such as the one accessible by few-body observables. Our method is especially tailored to permutationally invariant states,…

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the…

The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…

While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…

The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple computed molecular properties of 133,885…

We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…