相关论文: $GW$100: a plane wave perspective for small molecu…

We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…

The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…

Water structure, measured by the height of the first peak in oxygen-oxygen radial distributions, is converged with respect to plane-wave basis energy cutoffs for ab initio molecular dynamics simulations, confirming the reliability of…

A Gaussian boson sampler (GBS) is a special-purpose quantum computer that can be practically realized at large scale in optics. Here we report on experiments in which we used a frequency-multiplexed GBS with $>400$ modes as the reservoir in…

If the weak equivalence principle (WEP) is broken, the measured values of the parametrized post-Newtonian parameter $\gamma$ from photons with left- and right-handed circular polarizations should differ slightly, leading to the arrival-time…

A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Gravitational-wave observations of quasicircular compact binary mergers imply complicated posterior measurements of their parameters. Though Gaussian approximations to the pertinent likelihoods have decades of history in the field, the…

We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…

We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…

A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…

The weak equivalence principle (WEP) is the cornerstone of gravitational theories. At the local scale, WEP has been tested to high accuracy by various experiments. On the intergalactic distance scale, WEP could be tested by comparing the…

We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…

We investigate the properties of a stochastic gravitational wave background produced by a first-order electroweak phase transition in the regime of extreme supercooling. We study a scenario whereby the percolation temperature that signifies…

Axion-like particles (ALPs), relatively light (pseudo-)scalars coupled to two gauge bosons, are a common feature of many extensions of the Standard Model. Up to now there has been a gap in the sensitivity to such particles in the MeV to 10…

The variation after projection (VAP) method is expected to be an efficient way of getting the optimized nuclear wave functions, so that they can be as close as possible to the exact shell model ones. However, we found there are two…

The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…

Weak Equivalent Principle (WEP) can be tested through the parameterized post-Newtonian parameter $\gamma$, representing the space curvature produced by unit rest mass. The parameter $\gamma$ in turn has been constrained by comparing the…

We compare the strong part of the $\bar{\hbox{N}}\hbox{N}$ interaction obtained by the Nijmegen partial wave analysis and the results of some of the most popular $\bar{\hbox{N}}\hbox{N}$ optical potentials in configuration space. We have…