Related papers: Ab Initio Bethe-Salpeter Equation Approach to Neut…
In a recent work, van Setten and coworkers have presented a carefully converged $G_0W_0$ study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two different codes they found excellent agreement to within few 10…
The accuracy of one-shot $G_0W_0$ and Bethe-Salpeter equation (BSE) calculations depends strongly on the underlying starting-point eigensystem, which is commonly obtained from a mean-field density-functional approximation. Range-separated…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
We use quantum electrodynamics and the Bethe-Salpeter equation to calculate the bound state energies for a two-particle system comprised of a spin-0 and spin-1/2 particle. We generalize our treatment to include the finite size of the…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
We study the nucleon at finite temperature using Bethe-Salpeter equation (BSE) where it is considered as a bound state of a scalar-diquark and a quark. The interaction between the diquark and the quark is taken as an exchange quark.The…
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in $\alpha$-alumina. Many body perturbation theory within GW approximation in recent years have been used extensively to study…
Motivation: Modeling biological signaling networks using ordinary differential equations (ODEs) has proven to be a powerful technique for generating insight into cellular dynamics, but it typically requires estimating rate parameters based…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
A microscopic analysis of the optical potentials (OPs) and cross sections of quasielastic scattering of $^{12,14}$Be on $^{12}$C at 56 MeV/nucleon and on protons at energy near 700 MeV is carried out. For lower energy scattering the real…
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…
Bethe-Salpeter equation (BSE) in the self-consistent Hartree-Fock (HF) basis is often used for describing complex many-body effects in material science applications. Its exact solution on the real-frequency axis at finite temperature for…
A simple model of nucleons coupled to angular momentum zero (s-pairs) occupying the valance shell of a semi-magic nuclei is considered. The model has a separable, orbit dependent pairing interaction which dominates over the kinetic term. It…
Superconducting pairing of electrons in nanoscale metallic particles with discrete energy levels and a fixed number of electrons is described by the reduced BCS model Hamiltonian. We show that this model is integrable by the algebraic Bethe…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
Motivated by recent BESIII measurements of the $\Lambda p \to \Lambda p$ and $\bar{\Lambda} p \to \bar{\Lambda} p$ scattering processes, we investigate these reactions within the framework of the quasipotential Bethe-Salpeter equation using…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…