相关论文: Energy-Specific Bethe-Salpeter Equation Implementa…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Room-temperature Bose--Einstein condensates (BECs) of exciton polaritons have been realized in organic molecular systems owing to the strong light--matter interaction, strong exciton binding energy, and low effective mass of a polaritonic…
In recent years, Green's function methods have garnered considerable interest due to their ability to target both charged and neutral excitations. Among them, the well-established $GW$ approximation provides accurate ionization potentials…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
Transition-edge sensors (TESs) are capable of highly accurate single particle energy measurement. TESs have been used for a wide range of photon detection applications, particularly in astronomy, but very little consideration has been given…
We present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the one-particle density matrix under an external…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its numerical solution remains a significant challenge due strong…
Convergence with respect to the size of the k-points sampling-grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address…
In this paper, we propose an efficient and spectrally accurate numerical method for computing the dynamics of rotating Bose-Einstein condensates (BEC) in two dimensions (2D) and 3D based on the Gross-Pitaevskii equation (GPE) with an…
Using the relativistic Bethe-Salpeter method, the electron energy spectrum and the semileptonic decay widths of $B^0_s\to D^-_s \ell^+{\nu_\ell}$ and $B^0_s\to D_s^{*-}\ell^+{\nu_\ell}$ are calculated. We obtained large branching ratios,…
We analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem…
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…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
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…