Related papers: Simple simulation for electron energy levels in ge…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…
The energy levels of two interacting electrons in a 2D quantum dot confined by a finite Gaussian potential and subjected to a uniform magnetic field perpendicular to the plane of the dot are studied. Analytic results are obtained for the…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
We analyze the low-lying states for a one-dimensional potential consisting of $N$ identical wells, assuming that the wells are parabolic around the minima. Matching the exact wave functions around the minima and the WKB wave functions in…
We consider a Parity-time (PT) invariant non-Hermitian quasi-exactly solvable (QES) potential which exhibits PT phase transition. We numerically study this potential in a complex plane classically to demonstrate different quantum effects.…
The oscillator representation method is presented and used to calculate the energy spectra for a superposition of Coulomb and power-law potentials and for Coulomb and Yukawa potentials. The method provides an efficient way to obtain…
Quantum heat engines employ as working agents multi-level systems instead of gas-filled cylinders. We consider particularly two-level agents such as electrons immersed in a magnetic field. Work is produced in that case when the electrons…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
In this white paper, we describe characteristics of tools for classical simulations of quantum computational devices appropriate for High Energy Physics applications.
Strong confinement of charges in few electron systems such as in atoms, molecules and quantum dots leads to a spectrum of discrete energy levels that are often shared by several degenerate quantum states. Since the electronic structure is…