In this paper, we consider the time-dependent Born–Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schrödinger equation. In the spirit of Born and Oppenheimer’s original idea, we study quantitatively the approximation of the molecular evolution. We obtain an iterable approximation of the molecular evolution to arbitrary order, and we derive an effective equation for the reduced dynamics involving the nuclei equivalent to the original Schrödinger equation and containing no electron variables. We estimate the coefficients of the new equation and find tractable approximations for the molecular dynamics going beyond the one corresponding to the original Born and Oppenheimer approximation.

We revisit the time evolution of initially trapped Bose-Einstein condensates in the Gross-Pitaevskii regime. We show that the system continues to exhibit BEC once the trap has been released and that the dynamics of the condensate is described by the time-dependent Gross-Pitaevskii equation. Like the recent work [15], we obtain optimal bounds on the number of excitations orthogonal to the condensate state. In contrast to [15], however, whose main strategy consists of controlling the number of excitations with regard to a suitable fluctuation dynamics $t\mapsto e^{-B_t} e^{-iH_Nt}$ with renormalized generator, our proof is based on controlling renormalized excitation number operators directly with regards to the Schrödinger dynamics $t\mapsto e^{-iH_Nt}$.

In the article, we investigate Trudinger–Moser type inequalities in presence of logarithmic kernels in dimension N. A sharp threshold, depending on N, is detected for the existence of extremal functions or blow-up, where the domain is the ball or the entire space $\mathbb{R}^N$. We also show that the extremal functions satisfy suitable Euler–Lagrange equations. When the domain is the entire space, such equations can be derived by a N-Laplacian Schrödinger equation strongly coupled with a higher order fractional Poisson’s equation. The results extends [16] to any dimension $N \geq 2$.

Dispersive and Strichartz estimates are obtained for solutions to the wave equation with a Laguerre potential in spatial dimension three. To obtain the desired dispersive estimate, based on the spectral properties of the Schrödinger operator involved, we subsequently prove the dispersive estimate for the corresponding Schrödinger semigroup, obtain a Gaussian-type upper bound, establish Bernstein-type inequalities, and finally pass to the Müller–Seeger’s subordination formula. The desired Strichartz estimates follow by the established dispersive estimate and the standard argument of Keel–Tao.

In this paper, we study weak solutions, possibly unbounded and sign-changing, to the double phase problem

\begin{equation*}-\text{div} (|\nabla u|^{p-2} \nabla u + w(x)|\nabla u|^{q-2} \nabla u) = \left(\frac{1}{|x|^{N-\mu}}*f|u|^r\right) f(x)|u|^{r-2}u \quad\text{in}\ \mathbb{R}^N,\end{equation*}

$q\ge p\ge2$

$0 \lt \mu \lt N$

$w,f \in L^1_{\rm loc}(\mathbb{R}^N)$

$w(x) \le C_1|x|^a$

$f(x) \ge C_2|x|^b$

$|x| \gt R_0$

$R_0,C_1,C_2 \gt 0$

$a,b\in\mathbb{R}$

$\mathbb{R}^N$

One of the crucial properties of a quantum system is the existence of bound states. While the existence of eigenvalues below zero, that is, below the essential spectrum, is well understood, the situation of zero energy bound states at the edge of the essential spectrum is far less understood. We present complementary sharp criteria for the existence and nonexistence of zero energy ground states. Our criteria give a straightforward explanation for the folklore that there is a spectral phase transition with critical dimension four, concerning the existence versus nonexistence of zero energy ground states.

This work studies the asymptotic behavior of a waves coupled system with a boundary dissipation of the fractional derivative type. We prove well-posedness and polynomial stability based on the semigroup approach, the energy method, and the result of stability.

This paper is concerned with the static Choquard equation

$$\begin{eqnarray}-\unicode[STIX]{x1D6E5}u=\bigg(\frac{1}{|x|^{N-\unicode[STIX]{x1D6FC}}}\ast |u|^{p}\bigg)|u|^{p-2}u\quad \text{in }\mathbb{R}^{N},\end{eqnarray}$$

$N,p>2$

$\max \{0,N-4\}<\unicode[STIX]{x1D6FC}<N$

$u\in C^{1}(\mathbb{R}^{N})$

$u\equiv 0$

$\unicode[STIX]{x1D6FC}\neq 2$

We consider the Laplace operator in a tubular neighbourhood of a conical surface of revolution, subject to an Aharonov-Bohm magnetic field supported on the axis of symmetry and Dirichlet boundary conditions on the boundary of the domain. We show that there exists a critical total magnetic flux depending on the aperture of the conical surface for which the system undergoes an abrupt spectral transition from infinitely many eigenvalues below the essential spectrum to an empty discrete spectrum. For the critical flux, we establish a Hardy-type inequality. In the regime with an infinite discrete spectrum, we obtain sharp spectral asymptotics with a refined estimate of the remainder and investigate the dependence of the eigenvalues on the aperture of the surface and the flux of the magnetic field.

The linear Schrödinger equation with piecewise constant potential in one spatial dimension is a well-studied textbook problem. It is one of only a few solvable models in quantum mechanics and shares many qualitative features with physically important models. In examples such as ‘particle in a box’ and tunnelling, attention is restricted to the time-independent Schrödinger equation. This paper combines the unified transform method and recent insights for interface problems to present fully explicit solutions for the time-dependent problem.

A closed curve flow on the 2-sphere evolved by a fourth-order nonlinear dispersive partial differential equation on the one-dimensional flat torus is studied. The governing equation arises in the field of physics in relation to the continuum limit of the Heisenberg spin chain systems or three-dimensional motion of the isolated vortex filament. The main result of the paper gives the local existence and uniqueness of a solution to the initial-value problem by overcoming loss of derivatives in the classical energy method and the absence of the local smoothing effect. The proof is based on the delicate analysis of the lower-order terms to find out the loss of derivatives and on the gauged energy method to eliminate the obstruction.

The computational work and storage of numerically solving the time fractional PDEs are generally huge for the traditional direct methods since they require total memory and work, where NT and NS represent the total number of time steps and grid points in space, respectively. To overcome this difficulty, we present an efficient algorithm for the evaluation of the Caputo fractional derivative of order α∈(0,1). The algorithm is based on an efficient sum-of-exponentials (SOE) approximation for the kernel t –1–α on the interval [Δt, T] with a uniform absolute error ε. We give the theoretical analysis to show that the number of exponentials N exp needed is of order for T≫1 or for TH1 for fixed accuracy ε. The resulting algorithm requires only storage and work when numerically solving the time fractional PDEs. Furthermore, we also give the stability and error analysis of the new scheme, and present several numerical examples to demonstrate the performance of our scheme.

We propose efficient and accurate numerical methods for computing the ground state and dynamics of the dipolar Bose-Einstein condensates utilising a newly developed dipole-dipole interaction (DDI) solver that is implemented with the non-uniform fast Fourier transform (NUFFT) algorithm. We begin with the three-dimensional (3D) Gross-Pitaevskii equation (GPE) with a DDI term and present the corresponding two-dimensional (2D) model under a strongly anisotropic confining potential. Different from existing methods, the NUFFT based DDI solver removes the singularity by adopting the spherical/polar coordinates in the Fourier space in 3D/2D, respectively, thus it can achieve spectral accuracy in space and simultaneously maintain high efficiency by making full use of FFT and NUFFT whenever it is necessary and/or needed. Then, we incorporate this solver into existing successful methods for computing the ground state and dynamics of GPE with a DDI for dipolar BEC. Extensive numerical comparisons with existing methods are carried out for computing the DDI, ground states and dynamics of the dipolar BEC. Numerical results show that our new methods outperform existing methods in terms of both accuracy and efficiency.

In this paper, we numerically study the ground and first excited states of the fractional Schrödinger equation in an infinite potential well. Due to the nonlocality of the fractional Laplacian, it is challenging to find the eigenvalues and eigenfunctions of the fractional Schrödinger equation analytically. We first introduce a normalized fractional gradient flow and then discretize it by a quadrature rule method in space and the semi-implicit Euler method in time. Our numerical results suggest that the eigenfunctions of the fractional Schrödinger equation in an infinite potential well differ from those of the standard (non-fractional) Schrödinger equation. We find that the strong nonlocal interactions represented by the fractional Laplacian can lead to a large scattering of particles inside of the potential well. Compared to the ground states, the scattering of particles in the first excited states is larger. Furthermore, boundary layers emerge in the ground states and additionally inner layers exist in the first excited states of the fractional nonlinear Schrödinger equation. Our simulated eigenvalues are consistent with the lower and upper bound estimates in the literature.

In this paper, we present local discontinuous Galerkin methods (LDG) to simulate an important application of the 2D stationary Schrödinger equation called quantum transport phenomena on a typical quantum directional coupler, which frequency change mainly reflects in y-direction. We present the minimal dissipation LDG (MD-LDG) method with polynomial basis functions for the 2D stationary Schrödinger equation which can describe quantum transport phenomena. We also give the MD-LDG method with polynomial basis functions in x-direction and exponential basis functions in y-direction for the 2D stationary Schrödinger equation to reduce the computational cost. The numerical results are shown to demonstrate the accuracy and capability of these methods.

In the first of a series of papers, we will study a discontinuous Galerkin (DG) framework for many electron quantum systems. The salient feature of this framework is the flexibility of using hybrid physics-based local orbitals and accuracy-guaranteed piecewise polynomial basis in representing the Hamiltonian of the many body system. Such a flexibility is made possible by using the discontinuous Galerkin method to approximate the Hamiltonian matrix elements with proper constructions of numerical DG fluxes at the finite element interfaces. In this paper, we will apply the DG method to the density matrix minimization formulation, a popular approach in the density functional theory of many body Schrödinger equations. The density matrix minimization is to find the minima of the total energy, expressed as a functional of the density matrix ρ(r,r′), approximated by the proposed enriched basis, together with two constraints of idempotency and electric neutrality. The idempotency will be handled with the McWeeny’s purification while the neutrality is enforced by imposing the number of electrons with a penalty method. A conjugate gradient method (a Polak-Ribiere variant) is used to solve the minimization problem. Finally, the linear-scaling algorithm and the advantage of using the local orbital enriched finite element basis in the DG approximations are verified by studying examples of one dimensional lattice model systems.

The present paper provides a numerical investigation of the decoherence effect induced on a quantum heavy particle by the scattering with a light one. The time dependent two-particle Schrödinger equation is solved by means of a time-splitting method. The damping undergone by the non-diagonal terms of the heavy particle density matrix is estimated numerically as well as the error in the Joos-Zeh approximation formula.

We propose a deterministic solver for the time-dependent multi-subband Boltzmann transport equation (MSBTE) for the two dimensional (2D) electron gas in double gate metal oxide semiconductor field effect transistors (MOSFETs) with flared out source/drain contacts. A realistic model with six-valleys of the conduction band of silicon and both intra-valley and inter-valley phonon-electron scattering is solved. We propose a second order finite volume method based on the positive and flux conservative (PFC) method to discretize the Boltzmann transport equations (BTEs). The transport part of the BTEs is split into two problems. One is a 1D transport problem in the position space, and the other is a 2D transport problem in the wavevector space. In order to reduce the splitting error, the 2D transport problem in the wavevector space is solved directly by using the PFC method instead of splitting into two 1D problems. The solver is applied to a nanoscale double gate MOSFET and the current-voltage characteristic is investigated. Comparison of the numerical results with ballistic solutions show that the scattering influence is not ignorable even when the size of a nanoscale semiconductor device goes to the scale of the electron mean free path.

Maximal estimates are considered for solutions to an initial value problem for the Schrödinger equation. The initial value function is assumed to be radial in ℝn, n≥2.

We examine the fine structure of the short time behavior of solutions to various linear and nonlinear Schrödinger equations ${{u}_{t}}=i\Delta u+q(u)$ on $I\times {{\mathbb{R}}^{n}}$ , with initial data $u(0,x)=f(x)$ . Particular attention is paid to cases where $f$ is piecewise smooth, with jump across an $(n-1)$ -dimensional surface. We give detailed analyses of Gibbs-like phenomena and also focusing effects, including analogues of the Pinsky phenomenon. We give results for general $n$ in the linear case. We also have detailed analyses for a broad class of nonlinear equations when $n=1$ and 2, with emphasis on the analysis of the first order correction to the solution of the corresponding linear equation. This work complements estimates on the error in this approximation.