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Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the…
The optical properties of wide Quantum Wells are considered, taking into account the screened electron-hole interaction potential and parabolic confinement potentials, different for the electrons and for the holes. The role of the…
We consider systems of two and three electrons in a two-dimensional parabolic quantum dot. A magnetic field is applied perpendicularly to the electron plane of motion. We show that the energy levels corresponding to states with high angular…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
A technique to reconstruct one-dimensional, reflectionless potentials and the associated quantum wave functions starting from a finite number of known energy spectra is discussed. The method is demonstrated using spectra that scale like the…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Quantum simulation - the use of one quantum system to simulate a less controllable one - may provide an understanding of the many quantum systems which cannot be modeled using classical computers. Impressive progress on control and…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
By variational Monte-Carlo method developed Ceperley et al. for the simulation of fermi systems in macroscopic confining potential well we simulate various spin ground states of the coulomb clusters with 2,3 and 4 particles in a broad…
An asymmetric double-well potential is considered, assuming that the minima of the wells are quadratic with a frequency $\omega$ and the difference of the minima is close to a multiple of $\hbar \omega$. A WKB wave function is constructed…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
Simulating direct current resistivity, frequency domain electromagnetics and time domain electromagnetics in settings where steel cased boreholes are present is of interest across a range of applications including well-logging, monitoring…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature…
There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration.…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
We perform a study of various anharmonic potentials using a recently developed method. We calculate both the wave functions and the energy eigenvalues for the ground and first excited states of the quartic, sextic and octic potentials with…
In this paper we investigate the vacuum energies of several models of quantum fields interacting with static external currents (linear couplings) concentrated along parallel branes with an arbitrary number of codimensions. We show that we…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…