相关论文: Multiple solutions of CCD equations for PPP model …
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
In this paper we present a complete classification of the isolated central configurations of the five-body problem with equal masses. This is accomplished by using the polyhedral homotopy method to approximate all the isolated solutions of…
Three classes of higher-order nonlinear parabolic hyperbolic, and nonlinear dispersion equations are shown to admit exact blow-up or compacton solutions, which are induced by elliptic equations with non-Lipschitz nonlinearities. Variational…
The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $\pi$-electron systems, and its current applications and limitations are discussed. From its…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
We consider a Bose-Einstein condensate (BEC), which is characterized by long-range and anisotropic dipole-dipole interactions and vanishing s-wave scattering length, in a double-well potential. The properties of this system are investigated…
By a numerical continuation method called a diagonal homotopy we can compute the intersection of two positive dimensional solution sets of polynomial systems. This paper proposes to use this diagonal homotopy as the key step in a procedure…
The non-linear Poisson-Boltzmann equation for a circular, uniformly charged platelet, confined together with co- and counter-ions to a cylindrical cell, is solved semi-analytically by transforming it into an integral equation and solving…
As a fundamental mathmatical tool in many engineering disciplines, coupled differential equation groups are being widely used to model complex structures containing multiple physical quantities. Engineers constantly adjust structural…
Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also…
The translational invariant formulation of the coupled-cluster method is presented here at the complete SUB(2) level for a system of nucleons treated as bosons. The correlation amplitudes are solution of a non-linear coupled system of…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
We investigate the normalized solutions of the following two-component Bose-Einstein condensates (BEC) system \begin{equation}\left\{ \begin{split} -\Delta u + (\lambda+P(x))u &= \alpha u^3 +\beta uv^2, && \text{in } \mathbb{R}^2,\\-\Delta…
Two new approaches to solving first-order quasilinear elliptic systems of PDEs in many dimensions are proposed. The first method is based on an analysis of multimode solutions expressible in terms of Riemann invariants, based on links…
We show that the two couple equations derived by approximate symmetry method and approximate homotopy symmetry method are connected by a transformation for the perturbed PDEs. Consequently, approximate homotopy series solutions can be…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
A novel multi-resolution cluster detection (MCD) method is proposed to identify irregularly shaped clusters in space. Multi-scale test statistic on a single cell is derived based on likelihood ratio statistic for Bernoulli sequence, Poisson…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…