Related papers: Symmetry adaptation for self-consistent many-body …
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation of the point-group is…
The time step criterion plays a crucial role in direct N-body codes. If not chosen carefully, it will cause a secular drift in the energy error. Shared, adaptive time step criteria commonly adopt the minimum pairwise time step, which…
We propose an efficient method to numerically simulate the dissipative dynamics of large numbers of quantum emitters in ordered arrays in the presence of long-range dipole-dipole interactions mediated by the vacuum electromagnetic field.…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
High-performance graphical processing units (GPU) are used for the repeated parallelised propagation of non-linear partial differential equations on large spatio-temporal grids. The main challenge results as a combination of the requirement…
We report on recent progress of the implementation of the similarity renormalization group (SRG) for three-body interactions in a one-dimensional, bosonic model system using the plane wave basis. We discuss our implementation of the flow…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
We develop a universally applicable embedded boundary finite difference method, which results in a symmetric positive definite linear system and does not suffer from small cell stiffness. Our discretization is efficient for the wave, heat…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
It is significant and challenging to solve eigenvalue problems of partial differential operators when many highly accurate eigenpair approximations are required. The adaptive finite element discretization based parallel orbital-updating…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
Obtaining the symmetries of a model is a critical step towards developing an understanding and ultimately analytically or numerically solving the model. However, finding symmetries is generally extremely complicated, often being the result…
We study numerical convergence in local two-dimensional hydrodynamical simulations of self-gravitating accretion discs with a simple cooling law. It is well-known that there exists a steady gravito-turbulent state, in which cooling is…
Explaining quantum many-body dynamics is a long-held goal of physics. A rigorous operator algebraic theory of dynamics in locally interacting systems in any dimension is provided here in terms of time-dependent equilibrium (Gibbs)…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…