相关论文: A Physically Based Analytical Model to Predict Qua…

We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as a nonlocal definition of the cavities defining the spatial…

Physics-informed neural networks (PINN) have been widely used in computational physics to solve partial differential equations (PDEs). In this study, we propose an energy-embedding-based physics-informed neural network method for solving…

In this work, we present a numerical model specifically designed for 3D multilayer devices, with a focus on nanobridge junctions and coplanar waveguides. Unlike existing numerical models, ours does not approximate the physical layout or…

Quantum nanoelectronics has entered an era where quantum electrical currents are built from single to few on-demand elementary excitations. To date however, very limited tools have been implemented to characterize them. In this work, we…

We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…

The coherent states that describe the classical motion of a mechanical oscillator do not have well-defined energy, but are rather quantum superpositions of equally-spaced energy eigenstates. Revealing this quantized structure is only…

We study the impact of the wetting properties on the immiscible displacement of a viscous fluid in disordered porous media. We present a novel pore-scale model that captures wettability and dynamic effects, including the spatiotemporal…

ADAPT-VQE stands out as a robust algorithm for constructing compact ans\"atze for molecular simulation. It enables to significantly reduce the circuit depth with respect to other methods, such as UCCSD, while achieving higher accuracy and…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…

We present a microscopic theory of bipolar quantum well structures in the photovoltaic regime, based on the non-equilibrium Green's function formalism for a multi band tight binding Hamiltonian. The quantum kinetic equations for the single…

We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…

We show that systematic full configuration-interaction (FCI) calculations enable prediction of the energy spectra and the intrinsic spatial and spin structures of the many-body wave functions as a function of the detuning parameter for the…

We investigate some properties of Bethe--Salpeter wave functions in integrable models. In particular we illustrate the application of the operator product expansion in determining the short distance behavior. The energy dependence of the…

Impacts of liquid droplets on wind turbine blade surfaces, for example sea sprays, can result in material damage through erosion. In this study, we derive an explicit, closed-form analytical approximation for droplet impact and subsequent…

This communication is both a pedagogical note for understanding polyatomic modelling in kinetic theory and a ''cheat sheet'' for a series of corresponding concepts and formulas. We explain, detail and relate three possible approaches for…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

Virtual massless particles in quantum loops lead to nonlocal effects which can have interesting consequences, for example, for primordial magnetogenesis in cosmology or for computing finite $N$ corrections in holography. We describe how the…

We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…

A macroscopic, self-propelled wave-particle entity (WPE) that emerges as a walking droplet on the surface of a vibrating liquid bath exhibits several hydrodynamic quantum analogs. We explore the rich dynamical and quantum-like features…