Related papers: Fully Analytic Nuclear Gradients for the Bethe--Sa…
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Such fields have been explored in a wide…
The problem of estimating non-resonant astrophysical S-factors and thermonuclear reaction rates, based on measured nuclear cross sections, is of major interest for nuclear energy generation, neutrino physics, and element synthesis. Many…
Different approaches to solve the spinor-spinor Bethe-Salpeter (BS) equation in Euclidean space are considered. It is argued that the complete set of Dirac matrices is the most appropriate basis to define the partial amplitudes and to solve…
We derive and apply an optical Bloch equation (OBE) model for describing collisions of ground and excited laser cooled alkali atoms in the presence of near-resonant light. Typically these collisions lead to loss of atoms from traps. We…
We demonstrate a novel approach that allows the determination of very general classes of exactly solvable Hamiltonians via Bethe ansatz methods. This approach combines aspects of both the co-ordinate Bethe ansatz and algebraic Bethe ansatz.…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…
We consider the spectral statistics of the superposition of a random diagonal matrix and a GUE matrix. By means of two alternative superanalytic approaches, the coset method and the graded eigenvalue method, we derive the two-level…
In this paper, applying the Bethe ansatz method, we investigate the Schr\"odinger equation for the three quasi-exactly solvable double-well potentials, namely the generalized Manning potential, the Razavy bistable potential and the…
An exactly solvable strongly correlated electron model with two independent parameters is constructed in the frame of the quantum inverse scattering method, which can be seen as a generalization of the Bariev model. Through the Bethe ansatz…
We present exact results for the susceptibility of the interacting resonant level model in equilibrium. Detailed simulations using both the Numerical Renormalization Group and Density Matrix Renormalization Group were performed in order to…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
Bayesian networks are graphical models to represent the probabilistic relationships between variables in the Bayesian framework. The knowledge of all variables can be updated using new information about some of the variables. We show that…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
The achievement of Bose-Einstein condensation (BEC) in ultracold vapors of alkali atoms has given enormous impulse to the theoretical and experimental study of dilute atomic gases in condensed quantum states inside magnetic traps and…
We present an approach to solve a Bethe-Salpeter (BS) equation exactly without any approximation if the kernel of the BS equation exactly is instantaneous, and take positronium as an example to illustrate the general features of the…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
Within the formalism of relativistic quantum field theory an adequate framework for the description of two-particle bound states, such as, for instance, all conventional (i.e., non-exotic) mesons, is provided by the Poincar\'e-covariant…