Related papers: Block bond-order potential as a convergent moments…
The variational principle of quantum mechanics is the backbone of hybrid quantum computing for a range of applications. However, as the problem size grows, quantum logic errors and the effect of barren plateaus overwhelm the quality of the…
We investigate the solution of low-rank matrix approximation problems using the truncated SVD. For this purpose, we develop and optimize GPU implementations for the randomized SVD and a blocked variant of the Lanczos approach. Our work…
It is well known that a particle in a periodic potential with an additional constant force performs Bloch oscillations. Modulating every second period of the potential, the original Bloch band splits into two subbands. The dynamics of…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
Deep learning has aroused extensive attention due to its great empirical success. The efficiency of the block coordinate descent (BCD) methods has been recently demonstrated in deep neural network (DNN) training. However, theoretical…
We analyze the Lanczos method for matrix function approximation (Lanczos-FA), an iterative algorithm for computing $f(\mathbf{A}) \mathbf{b}$ when $\mathbf{A}$ is a Hermitian matrix and $\mathbf{b}$ is a given vector. Assuming that $f :…
Applying a force to certain supramolecular bonds may initially stabilize them, manifested by a lower dissociation rate. We show that this behavior, known as catch bonding and by now broadly reported in numerous biophysics bonds, is…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
Time evolution and scattering simulation in phenomenological models are of great interest for testing and validating the potential for near-term quantum computers to simulate quantum field theories. Here, we simulate one-particle…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We consider a hypothetical substance, where interaction between (within) structural elements of condensed matter (molecules, nanoparticles, clusters, layers, wires etc.) depends on state of Cooper pairs: an additional work must be made…
In the present report, a set of theoretical results obtained in the period from 1991 to 2005 are reviewed. The physical systems under study include quark models of hadrons, inert atom clusters, atomic traps, and electrons and excitons…
Out-of-time-ordered correlators (OTOCs) are of crucial importance for studying a wide variety of fundamental phenomena in quantum physics, ranging from information scrambling to quantum chaos and many-body localization. However, apart from…
Polynomial filtering can provide a highly effective means of computing all eigenvalues of a real symmetric (or complex Hermitian) matrix that are located in a given interval, anywhere in the spectrum. This paper describes a technique for…
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the commonly used fixed neighbour constraints, where molecules…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
The classical formalism of the Moment Problem has been combined with a cumulant approach and applied to the extensive many-body problem. This has yielded many new exact results for many-body systems in the thermodynamic limit - for the…
We study the quantum melting of quasi-one-dimensional lattice models in which the dominant energy scale is given by a repulsive dipolar interaction. By constructing an effective low-energy theory, we show that the melting of crystalline…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Typical empirical bond-order potentials are short ranged and give ductile instead of brittle behavior for materials such as crystalline silicon or diamond. Screening functions can be used to increase the range of these potentials. We…