Related papers: Extended dynamically weighted CASPT2: the best of …
We propose mixed finite element methods for Cosserat materials that use suitable quadrature rules to eliminate the Cauchy and coupled stress variables locally. The reduced system consists of only the displacement and rotation variables.…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
A variational method is discussed, extending the Gaussian effective potential to higher orders. The single variational parameter is replaced by trial unknown two-point functions, with infinite variational parameters to be optimized by the…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
We present a \emph{new} formulation of perturbation theory for quantum systems, designated here as: `mean field perturbation theory'(MFPT), which is free from power-series-expansion in any physical parameter, including the coupling…
Charge transfer excitations can be described within TD-DFT, not only by means of long-range corrected exchange functionals but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables…
We employ a generalized variational principle to improve the stability, reliability, and precision of fully excited-state-specific complete active space self-consistent field theory. Compared to previous approaches that similarly seek to…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
This paper is concerned with incremental stability properties of nonlinear systems. We propose conditions to compute an upper bound on the incremental L2-gain and to assess incremental asymptotic stability of piecewise-affine (PWA) systems.…
We study the order-disorder transition in two-dimensional incompressible systems of motile particles with alignment interactions through extensive numerical simulations of the incompressible Toner-Tu (ITT) field theory and a detailed…
iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates. It includes second order vibrational perturbation theory (VPT2)…
Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
The main contribution of the current study is two-fold. First, we investigate the energy landscape of the Ising and Potts models on finite two-dimensional lattices without external fields in the low temperature regime. The complete analysis…
In the first part, we concentrate on CFTs in coordinate space. We lay the foundations of Conformal Field Theory and we also demonstrate a method where by using the embedding formalism we can derive up to n-point scalar conformal…
Determining the steady state of an open quantum system is crucial for characterizing quantum devices and studying various physical phenomena. Often, computing a single steady state is insufficient, and it is necessary to explore its…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Max-stable processes are a popular tool for the study of environmental extremes, and the extremal skew-$t$ process is a general model that allows for a flexible extremal dependence structure. For inference on max-stable processes with…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…
Exciton condensate is a vast playground in studying a number of symmetries that are of high interest in the recent developments in topological condensed matter physics. In DQWs they pose highly nonconventional properties due to the pairing…