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

The issue of quantum size effects of interactive electron-hole systems in spherical semiconductor quantum dots is put to question. A sharper theoretical approach is suggested based on a new pseudo-potential method. In this new setting,…

There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration.…

We present the first numerical simulations of gravitational waves (GWs) passing through a potential well generated by a compact object in 3-D space, with a realistic source waveform derived from numerical relativity for the merger of two…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

A method for a calculation of quantum capacitance for a two-dimesional electron gas (2DEG) in potential wells of complicated geometry on the base of a quantum wave impedance technique was proposed. The application of this method was…

We theoretically study the subband structure of single Si $\delta$-doped GaAs inserted in a quantum well and subject to an electric field applied along the growth direction. We use an efficient self-consistent procedure to solve…

The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…

We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…

We present an analytical model for describing complex dynamics of a hybrid system consisting of interacting classical and quantum resonant structures. Classical structures in our model correspond to plasmonic nano-resonators of different…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum…

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…

We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…

We propose a new structure of ensembles in quantum theory, based on the recently introduced intrinsic properties of electrons and photons. On this statistical basis the spreading of a wave-packet, collapse of the wave function, the quantum…

Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…

A model of nuclear fusion consisting of a wave packet impinging into a well located between square one dimensional barriers is treated analytically. The wave function inside the well is calculated exactly for the assisted tunneling induced…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

The internally electrodynamic (IED) particle model was derived based on overall experimental observations, with the IED process itself being built directly on three experimental facts, a) electric charges present with all material…

We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…