Related papers: Dynamical Correction to the Bethe-Salpeter Equatio…
We consider energy stable summation by parts finite difference methods (SBP-FD) for the homogeneous and piecewise homogeneous dynamic beam equation (DBE). Previously the constant coefficient problem has been solved with SBP-FD together with…
We compare two opposite ways of performing a 3D reduction of the two-fermion Bethe-Salpeter equation beyond the instantaneous approximation and Salpeter's equation. The more usual method consists in performing an expansion around an…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
We investigate various approximations to the correlation energy of a H$_2$ molecule in the dissociation limit, where the ground state is poorly described by a single Slater determinant. The correlation energies are derived from the density…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
Accurate power system state estimation (PSSE) is an essential prerequisite for reliable operation of power systems. Different from static PSSE, dynamic PSSE can exploit past measurements based on a dynamical state evolution model, offering…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…
In this paper, we propose a robust and efficient numerical method to compute the dynamics of the rotating two-component dipolar Bose-Einstein condensates (BEC). Using the rotating Lagrangian coordinates transform \cite{BMTZ2013}, we…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
We present here two alternative schemes designed to correct the high-frequency truncation errors in the numerical treatment of the Bethe-Salpeter equations. The schemes are applicable to all Bethe-Salpeter calculations with a local…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
We introduce a method for computing corrections to Bethe approximation for spin models on arbitrary lattices. Unlike cluster variational methods, the new approach takes into account fluctuations on all length scales. The derivation of the…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
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…
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the…