Related papers: The Bethe-Salpeter Equation Formalism: From Physic…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
Given a locally consistent set of reduced density matrices, we construct approximate density matrices which are globally consistent with the local density matrices we started from when the trial density matrix has a tree structure. We…
Studying the Bethe-Salpeter formalism for interactions instantaneous in the rest frame of the bound states described, we show that, for bound-state constituents of arbitrary masses, the mass of the ground state of a given spin may be…
Fluid-solid interfacial free energy (IFE) is a fundamental parameter influencing wetting behaviors, which play a crucial role across a broad range of industrial applications. Obtaining reliable data for fluid-solid IFE remains challenging…
In this thesis, new generalizations of the Bethe approximation and new understanding of the replica method are proposed. The Bethe approximation is an efficient approximation for graphical models, which gives an asymptotically accurate…
Buildings rarely perform as designed/simulated and and there are numerous tangible benefits if this gap is reconciled. A new scientific yet pragmatic methodology - called Enhanced Parameter Estimation (EPE) - is proposed that allows…
The Complex Angular Momentum (CAM) representation of (scalar) four-point functions has been previously established starting from the general principles of local relativistic Quantum Field Theory (QFT). Here, we carry out the diagonalization…
A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…
The Bethe equation is a nonlinear differential equation that plays an important role in nuclear physics and a variety of applications related to it, such as the description of the behavior of an energetic particle when it penetrates into…
Dynamical mean-field theory describes the impact of strong local correlation effects in many-electron systems. While the single-particle spectral function is directly obtained within the formalism, two-particle susceptibilities can also be…
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 purpose of this paper is twofold. The first purpose is to find a fully Poincare invariant solution of the Bethe-Salpeter equation for excited quarkonia, however, the second, in fact, major focus is on the relevance of the space-time…
In this paper we formulate a general method for building completely integrable quantum systems. The method is based on the use of the so-called multi-parameter spectral equations, i.e. equations with several spectral parameters. We show…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…
We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…
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…
We apply a description of bound states of fermion and antifermion by means of our approximation to the Bethe-Salpeter formalism that retains part of the information on relativistic effects provided by the full fermion propagator to the…
We study the exact solution for a two-mode model describing coherent coupling between atomic and molecular Bose-Einstein condensates (BEC), in the context of the Bethe ansatz. By combining an asymptotic and numerical analysis, we identify…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…