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

The search for gamma-ray counterparts to gravitational-wave events with the CALET Gamma-ray Burst Monitor (CGBM) requires accurate and robust background modeling. Previous CALET observing runs (O3 and O4) relied on averaged pre/post-event…

With the improvement in sensitivity of gravitational wave (GW) detectors and the increasing diversity of GW sources, there is a strong need for accurate GW waveform models for data analysis. While the current model accuracy assessments…

We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…

An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method is known by many names including the nuclear-electronic…

Experimental data for pion photoproduction including differential cross sections and various polarization observables from four reaction channels, $\gamma p \to \pi^0 p$, $\gamma p \to \pi^+n$, $\gamma n \to \pi^- p$ and $\gamma n \to \pi^0…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…

We show that a tessellation generated by a small number of random affine hyperplanes can be used to approximate Euclidean distances between any two points in an arbitrary bounded set $T$, where the random hyperplanes are generated by…

Inferring the properties of colliding black holes from gravitational-wave observations is subject to systematic errors arising from modelling uncertainties. Although the accuracy of each model can be calculated through comparison to…

Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…

Tests of the Weak Equivalence Principle (WEP) probe the foundations of physics. Ever since Galileo in the early 1600s, WEP tests have attracted some of the best experimentalists of any time. Progress has come in bursts, each stimulated by…

We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and methodological improvements made allowed us to…

We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…

Einstein's weak equivalence principle (WEP) states that any freely falling, uncharged test particle follows the same identical trajectory independent of its internal structure and composition. Since the polarization of a photon is…

We propose a non-Gaussianity test for gravitational wave backgrounds by combining data streams of multiple detectors. This simple method allows us to check whether a detected background is "smooth" enough to be consistent with an…

Gravitational Wave (GW) data bring an exceptional avenue to test the underlying models of coalescing compact objects. In the regime of strong gravity and high curvature, they allow the exploration of minute deviations from the best-fit…

An $\varepsilon$-coreset for a given set $D$ of $n$ points, is usually a small weighted set, such that querying the coreset \emph{provably} yields a $(1+\varepsilon)$-factor approximation to the original (full) dataset, for a given family…

Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…

The nuclear Schiff interaction (NSI) arises from a nuclear force that simultaneously violates spatial parity (P) and time reversal (T) symmetries, where T symmetry is equivalent to CP symmetry under CPT invariance. Detecting the NSI…

This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states…