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A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…
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…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
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…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
Gravitational Waves (GWs) are tiny ripples in the fabric of space-time predicted by Einstein's General Relativity. Pulsar timing arrays (PTAs) are well poised to detect low frequency ($10^{-9}$ -- $10^{-7}$ Hz) GWs in the near future. There…
The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported that whilst this method works well for…
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…
Gravitational wave (GW) detection is now commonplace and as the sensitivity of the global network of GW detectors improves, we will observe $\mathcal{O}(100)$s of transient GW events per year. The current methods used to estimate their…
Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene,…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
$\mathtt{StochasticGW}$ is a code for computing accurate Quasi-Particle (QP) energies of molecules and material systems in the GW approximation. $\mathtt{StochasticGW}$ utilizes the stochastic Resolution of the Identity (sROI) technique to…
Approximations are commonly employed in realistic applications of scientific Bayesian inference, often due to convenience if not necessity. In the field of gravitational-wave (GW) data analysis, fast-to-evaluate but approximate waveform…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
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…