相关论文: Distorted Waves with Exact Non-Local Exchange: a C…
The Canonical Function Method (CFM) is a powerful method that solves the radial Schr\"{o}dinger equation for the eigenvalues directly without having to evaluate the eigenfunctions. It is applied to various quantum mechanical problems in…
As nuclear wave functions have to obey the Pauli principle, potentials issued from reaction theory or Hartree-Fock formalism using finite-range interactions contain a non-local part. Written in coordinate space representation, the…
Semiclassical quantization is exact only for the so called \emph{solvable} potentials, such as the harmonic oscillator. In the \emph{nonsolvable} case the semiclassical phase, given by a series in $\hbar$, yields more or less approximate…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
We develop an algorithm for the computation of general Fourier integral operators associated with canonical graphs. The algorithm is based on dyadic parabolic decomposition using wave packets and enables the discrete approximate evaluation…
Canonical quantization of electromagnetic field is traditionally done using plane waves. It is possible to formulate the quantization using other complete set of basis functions. Wavelets are a special kind of functions which are localized…
The method of continuous canonical transformation is applied to the double exchange model with a purpose to eliminate the interaction term responsible for non conservation of magnon number. Set of differential equations for the effective…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
In this paper, we consider the classical wave equation with time-dependent, spatially multiscale coefficients. We propose a fully discrete computational multiscale method in the spirit of the localized orthogonal decomposition in space with…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
The nonrelativistic case of noncommutative scalar dipole field theory with quartic interaction on a two-dimensional spacetime is analyzed. As there are two parameters in the general quartic interaction we try a way to find their relation.…
A partial-wave method is developed to deal with small molecules dominated by a central atom as an extension of earlier single-center methods. In particular, a model potential for the water molecule is expanded over a basis of spherical…
The "water-filling" solution for the quadratic rate-distortion function of a stationary Gaussian source is given in terms of its power spectrum. This formula naturally lends itself to a frequency domain "test-channel" realization. We…
Deformation quantization is a powerful tool to quantize some classical systems especially in noncommutative space. In this work we first show that for a class of special Hamiltonian one can easily find relevant time evolution functions and…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
An averaging method is applied to derive effective approximation to the following singularly perturbed nonlinear stochastic damped wave equation \nu u_{tt}+u_t=\D u+f(u)+\nu^\alpha\dot{W} on an open bounded domain $D\subset\R^n$\,, $1\leq…
We study the decay rate for the energy of solutions of a damped wave equation in a situation where the Geometric Control Condition is violated. We assume that the set of undamped trajectories is a flat torus of positive codimension and that…
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger, et al and of Ojamae, et al. were used. Initial pair…
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…