Related papers: Response properties of embedded molecules through …

A model for two entangled systems in an EPR setting is shown to reproduce the quantum-mechanical outcomes and expectation values. Each system is represented by a small sphere containing a point-like particle embedded in a field. A quantum…

Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…

Large-scale wave field reconstruction requires precise solutions but faces challenges with computational efficiency and accuracy. The physics-based numerical methods like Finite Element Method (FEM) provide high accuracy but struggle with…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

We propose a geometry-specific, mode-selective quantization scheme in coupled field-emitter systems which makes it easy to include material and geometrical properties, intrinsic losses as well as the positions of an arbitrary number of…

An important problem in quantum information theory is to understand what makes entangled quantum systems non-local or hard to simulate efficiently. In this work we consider situations in which various parties have access to a restricted set…

Modeling complex spatiotemporal dynamical systems, such as the reaction-diffusion processes, have largely relied on partial differential equations (PDEs). However, due to insufficient prior knowledge on some under-explored dynamical…

Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…

Extracting scientific results from high-energy collider data involves the comparison of data collected from the experiments with synthetic data produced from computationally-intensive simulations. Comparisons of experimental data and…

Long-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable long-range physics with an equivariant graph neural network…

With gates of a quantum computer designed to encode multi-dimensional vectors, projections of quantum computer states onto specific qubit states can produce kernels of reproducing kernel Hilbert spaces. We show that quantum kernels obtained…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…

Hybrid quantum-classical systems make it possible to utilize existing quantum computers to their fullest extent. Within this framework, parameterized quantum circuits can be regarded as machine learning models with remarkable expressive…

Computer models are used as replacements for physical experiments in a large variety of applications. Nevertheless, direct use of the computer model for the ultimate scientific objective is often limited by the complexity and cost of the…

Signed network embeddings (SNE) are widely used to represent networks with positive and negative relations, but their repeated use in downstream analysis pipelines can inadvertently reinforce structural polarization. Existing polarization…

Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…

We propose a physically based analytical compact model to calculate Eigen energies and Wave functions which incorporates penetration effect. The model is applicable for a quantum well structure that frequently appears in modern nano-scale…

We provide a simple semi-classical formalism to describe the coupling between one or several quantum emitters and a structured environment. Describing the emitter by an electric polarizability, and the surrounding medium by a Green…

We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…