Related papers: Vibrational heat-bath configuration interaction wi…
Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
We discuss the application of the variational cluster perturbation theory (VCPT) to the Mott-insulator--to--superfluid transition in the Bose-Hubbard model. We show how the VCPT can be formulated in such a way that it gives a translation…
The vibrational contribution $\mu_{v}(H)$ to the dynamic magnetic permeability is calculated allowing for the spatial variation of the order parameter in the vortex cores. The behavior of calculated dependence $\mu _{v}(H)$ is analyzed for…
Contact breaking and Hertzian interactions between grains can both give rise to nonlinear vibrational response of static granular packings. We perform molecular dynamics simulations at constant energy in 2D of frictionless bidisperse disks…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…
The interaction of light with matter serves as a fundamental tool for probing material properties across a wide range of energy regimes. Recent breakthroughs in tailoring the topology of coherent electromagnetic fields have opened new…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
A new horizontally explicit/vertically implicit (HEVI) time splitting scheme for atmospheric modelling is introduced, for which the horizontal divergence terms are applied within the implicit vertical substep. The new HEVI scheme is…
In this study, we numerically evaluate the learning performance of a vortex spin-torque oscillator with a modified free layer, called a modified VSTO (m-VSTO), in which an additional layer (AL) of smaller radius is stacked on the free…
We present HamVision, a framework for medical image analysis that uses the damped harmonic oscillator, a fundamental building block of signal processing, as a structured inductive bias for both segmentation and classification tasks. The…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an unconstrained non-convex optimization problem, which is a…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
Heat transport in open quantum systems is particularly susceptible to the modeling of system-reservoir interactions. It thus requires to consistently treat the coupling between a quantum system and its environment. While perturbative…
Variational approaches are among the most powerful modern techniques to approximately solve quantum many-body problems. These encompass both variational states based on tensor or neural networks, and parameterized quantum circuits in…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
In the variational cluster approximation (VCA) (or variational cluster perturbation theory), widely used to study the Hubbard model, a fundamental problem that renders variational solutions difficult in practice is its known lack of…