Related papers: Efficient calculation of the Coulomb matrix and it…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Maximizing the Kullback-Leibler divergence (KLD) is a fundamental problem in waveform design for active sensing and hypothesis testing, as it directly relates to the error exponent of detection probability. However, the associated…
We formulate two methods to facilitate the calculation of perturbative corrections to quantum few-body observables. Both techniques are designed for a numerical realization in combination with any tool that obtains either the entire…
We describe an algorithm to efficiently compute the second-Born self-energy of many-body perurbation theory. The core idea consists in dissecting the set of all four-index Coulomb integrals into properly chosen subsets, thus avoiding to…
The generation and evolution of entanglement in quantum many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
We develop a dielectric matrix and analyze plasmon dispersion in strongly coupled charged-particle bilayers in the quantum domain. The formulation is based on the classical quasi-localized charge approximation (QLCA) and extends the QLCA…
We use a three-body Continuum Discretized Coupled Channel (CDCC) model to investigate Coulomb and nuclear effects in breakup and reaction cross sections. The breakup of the projectile is simulated by a finite number of square integrable…
We point out a very simple method for calculating the mixed Coulomb-nuclear corrections to the $pp$ and $\bar pp$ scattering amplitudes that has been missed in the extensive past work on this problem. The method expresses the correction in…
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
Infrared divergences obscure important analytic properties of scattering amplitudes, indicating gaps in our understanding of unitarity, causality, and crossing symmetry in theories with long-range forces. Using the exactly solvable model of…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
We perform a comprehensive study of charge excitations in a bilayer electron system in the presence of the long-range Coulomb interaction (LRC). Our major point is to derive formulae of the LRC that fully respect the bilayer lattice…
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…