相关论文: On-the-fly ab initio semiclassical evaluation of t…
We consider a semiclassical approximation for the time evolution of an originally gaussian wave packet in terms of complex trajectories. We also derive additional approximations replacing the complex trajectories by real ones. These yield…
This paper reviews the linearized path integral approach for computing time dependent properties of systems that can be approximated using a mixed quantum-classical description. This approach is applied to studying vibrational pure…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
In this paper, we study a generalized finite element method for solving second-order elliptic partial differential equations with rough coefficients. The method uses local approximation spaces computed by solving eigenvalue problems on…
An algebraic model in terms of a local harmonic boson realization was recently proposed to study molecular vibrational spectra [Zhong-Qi Ma et al., Phys. Rev. A 53, 2173 (1996)]. Because of the local nature of the bosons the model has to…
The state of the art in electromagnetic Finite Element Particle-in-Cell (EM-FEMPIC) has advanced significantly in the last few years. These have included understanding function spaces that must be used to represent sources and fields…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…
The Random Particle Mesh (RPM) method used to simulate turbulence-induced broadband noise in several aeroacoustic applications is extended to realise isotropic turbulence spectra. With this method turbulent fluctuations are synthesised by…
This paper presents a novel, efficient, high-order accurate, and stable spectral element-based model for computing the complete three-dimensional linear radiation and diffraction problem for floating offshore structures. We present a…
We construct and analyze a projection-free linearly implicit method for the approximation of flows of harmonic maps into spheres. The proposed method is unconditionally energy stable and, under a sharp discrete regularity condition,…
A numerical model is proposed to compute the eigenmodes and the forced response of multilayered elastic spheres. The main idea is to describe analytically the problem along the angular coordinates with spherical harmonics and to discretize…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The achievement of spectral super-resolution sensing is critically important for a variety of applications, such as radar, remote sensing, and wireless communication. However, in compressed spectrum sensing, challenges such as spectrum…
Spectral approximation and variational inducing learning for the Gaussian process are two popular methods to reduce computational complexity. However, in previous research, those methods always tend to adopt the orthonormal basis functions,…
This paper deals with the estimation of one-dimensional Gaussian mixture. Given a set of observations of a K-component Gaussian mixture, we focus on the estimation of the component expectations. The number of components is supposed to be…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
We present a novel combination of numerical techniques to improve the efficiency, accuracy, and robustness of multi-component compressible flow simulations. At the core of our approach is an Entropy-Stable formulation that preserves kinetic…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…