Related papers: Stochastic Real-Time Second-Order Green's Function…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
A novel scheme to solve the quantum eigenvalue problem through the imaginary-time Green function Monte Carlo method is presented. This method is applicable to the excited states as well as to the ground state of a generic system. We…
A novel method based on spectral Green functions is presented for the simulation of driven open quantum dynamics that can be described by the Lindblad master equation in Liouville density operator space. The method extends the Hilbert space…
Precise predictions of atomic energy levels require the use of QED, especially in highly-charged ions, where the inner electrons have relativistic velocities. We present an overview of the two-time Green's function method; this method…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
GW calculations with fully self-consistent G and W -- based on the iterative solution of the Dyson equation -- provide an approach for consistently describing ground and excited states on the same quantum mechanical level. We show that for…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
The Green's function plays a crucial role when studying the nature of quantum many-body systems, especially strongly-correlated systems. Although the development of quantum computers in the near future may enable us to compute energy…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
Biochemical reactions typically occur at low copy numbers, but at once in crowded and diverse environments. Space and stochasticity therefore play an essential role in biochemical networks. Spatial-stochastic simulations have become a…
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
Single-particle resonances are crucial for exotic nuclei near and beyond the drip lines. Since the majority of nuclei are deformed, the interplay between deformation and orbital structure near threshold becomes very important and can lead…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…