Related papers: Including many-body screening into self-consistent…
New functional representation for the strongly interacting systems is proposed which contains a new type of the quantum coherent state. As a result the new algebraic structure- so called "tower of algebras" appears which gives the tower (or…
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…
Geometric techniques have played an important role in the seventies, for the study of the spectrum of many-body Schr\"odinger operators. In this paper we provide a formalism which also allows to study nonlinear systems. We start by defining…
We analyze the properties of particles trapped in three-dimensional potentials formed from superimposed Gaussian beams, fully taking into account effects of potential anharmonicity and non-separability. Although these effects are negligible…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
Phase-space representations are of increasing importance as a viable and successful means to study exponentially complex quantum many-body systems from first principles. This review traces the background of these methods, starting from the…
The conservation of energy, linear momentum and angular momentum are important drivers for our physical understanding of the evolution of the Universe. These quantities are also conserved in Newton's laws of motion under gravity…
We consider a system of multiple insulating rigid bodies moving inside of an electrically conducting compressible fluid. In this system we take into account the interaction of the fluid with the bodies as well as with the electromagnetic…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
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 review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave…
The Gutzwiller approximation (GA) for Gutzwiller-projected grand canonical wave functions with fugacity factors is investigated in detail. Our systems in general contain inhomogeneity and local magnetic moments. In deriving renormalization…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…
{Many-body quantum states at thermal equilibrium are ubiquitous in nature. Investigating their dynamical properties is a formidable task due to the complexity of the Hilbert space they live in. Quantum computers may have the potential to…
There have been great efforts on the development of higher-order numerical schemes for compressible Euler equations. The traditional tests mostly targeting on the strong shock interactions alone may not be adequate to test the performance…