Related papers: A Time-Dependent Born-Oppenheimer Approximation wi…
We consider diatomic systems in which the kinetic energy of the electrons is treated in a simple relativistic model. The Born-Oppenheimer approximation is assumed. We investigate questions of stability, deducing bounds on the number $N$ of…
New exactly solvable quantum models are obtained with the help of the supersymmetric extencion of the nonstationary Schr/"odinger equation.
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
Philosophers have claimed that: (a) Born-Oppenheimer approximation methods for solving molecular Schr\"odinger equations violate the Heisenberg uncertainty relations; therefore, (b) `quantum chemistry' is not fully quantum; and (c)…
We study the survival probability associated with a semi-classical matrix Shr\"odinger operator that models the predissociation of a general molecule in the Born-Oppenheimer approximation. We show that it is given by its usual…
We discuss the numerical solution of initial value problems for $\varepsilon^2\,\varphi''+a(x)\,\varphi=0$ in the highly oscillatory regime, i.e., with $a(x)>0$ and $0<\varepsilon\ll 1$. We analyze and implement an approximate solution…
In our previous paper [J. Chem.Phys. {\bf 137}, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schr\"{o}dinger equation. In this Comment we suggest that the…
We present a time-dependent extension of logarithmic perturbation theory for nonrelativistic quantum dynamics governed by the Schr\"odinger equation, in which the logarithm of the wave function is expanded in powers of a coupling constant.…
Quantum confinement is studied by numerically solving time-dependent Schr\"odinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of an expectation value, to reach the global minimum.…
In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical…
A variationally improved Sturmian approximation for solving time-independent Schr\"odinger equation is developed. This approximation is used to obtain the energy levels of a quartic anharmonic oscillator, a quartic potential, and a Gaussian…
We illustrate through explicit numerical calculations how the Born-rule probability densities of non-relativistic quantum mechanics emerge naturally from the particle dynamics of de Broglie-Bohm pilot-wave theory. The time evolution of a…
A recursion technique of obtaining the asymptotical expansions for the bound-state energy eigenvalues of the radial Schr\"odinger equation with a position-dependent mass is presented. As an example of the application we calculate the energy…
A method of solving the time-dependent Schr\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an…
The Born-Oppenheimer approximation is widely used to investigate the properties of hydrogen-like systems and doubly heavy hadrons. However, the extent to which this approximation captures the features of such systems within potential models…
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schr\"odinger equation is of keen interest in modern electronic structure…
We find exact solutions of the time-dependent Schr\"odinger equation for a family of quasi-exactly solvable time-dependent potentials by means of non-unitary gauge transformations.
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…
In this work, we present analytical solution of Schr\"odinger equation of confined pseudoharmonic potential in presence of a moving boundary condition, for an arbitrary angular momentum state. It turns out that an important quantity to…
We present some general results for the time-dependent mass Hamiltonian problem with H=-{1/2}e^{-2\nu}\partial_{xx} +h^{(2)}(t)e^{2\nu}x^2. This Hamiltonian corresponds to a time-dependent mass (TM) Schr\"odinger equation with the…