Related papers: Extended dynamically weighted CASPT2: the best of …
We evaluate the two-point functions of the electromagnetic field in (D+1) -dimensional spatially flat Friedmann-Robertson-Walker universes with a power-law scale factor, assuming that the field is prepared in the Bunch-Davies vacuum state.…
We present a conjugate-gradient method for the ground-state optimization of projected entangled-pair states (PEPS) in the thermodynamic limit, as a direct implementation of the variational principle within the PEPS manifold. Our…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
We study mixed finite element methods for the linearized rotating shallow water equations with linear drag and forcing terms. By means of a strong energy estimate for an equivalent second-order formulation for the linearized momentum, we…
We present a new method, ePT, for extrapolating few known coefficients of a perturbative expansion. Controlled by comparisons with numerically exact quantum Monte Carlo (QMC) results, 10th order strong-coupling perturbation theory (PT) for…
Tailored optical excitations can steer a system along non-equilibrium pathways to metastable states with specific structural or electronic properties. The light-induced hidden state of 1T-TaS$_{2}$, with its strongly enhanced conductivity…
Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We explore the use of optimized operators, designed to interpolate only a single meson eigenstate, in three-point correlation functions with a vector-current insertion. These operators are constructed as linear combinations in a large basis…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
A new version release (2.0) of the molecular simulation tool ms2 [S. Deublein et al., Comput. Phys. Commun. 182 (2011) 2350] is presented. Version 2.0 of ms2 features a hybrid parallelization based on MPI and OpenMP for molecular dynamics…
We develop a multipoint stress mixed finite element method for linear elasticity with weak stress symmetry on quadrilateral grids, which can be reduced to a symmetric and positive definite cell centered system. The method is developed on…
The Effective Field Theory of Large-Scale Structure (EFTofLSS) attempts to amend some of the shortcomings of the traditional perturbative methods used in cosmology. It models the evolution of long-wavelength perturbations above a cutoff…
Infinite projected entangled-pair states (iPEPS) provide a powerful tensor network ansatz for two-dimensional quantum many-body systems in the thermodynamic limit. In this paper we introduce an approach to accurately compute the energy…
We present a detailed comparison of the S0, S1 (n -> \pi*) and S2 (\pi -> \pi*) potential energy surfaces (PESs) of the prototypical molecular switch azobenzene as obtained by Delta-self-consistent-field (Delta-SCF) Density-Functional…
We introduce and study a variational framework for the analysis of empirical risk based inference for dynamical systems and ergodic processes. The analysis applies to a two-stage estimation procedure in which (i) the trajectory of an…