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The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
The traditional ambiguity about the bulk electrostatic potentials in crystals is due to the conditional convergence of Coulomb series. The classical Ewald approach turns out to be the first one resolving this task as consistent with a…
For renormalizable models a method is presented to unambiguously compute the energy that is carried by localized field configurations (solitons). A variational approach for the total energy is utilized to search for soliton configurations.…
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A combined method for analyzing quantum dynamical equations which uses the Bohmian mechanics and the quantum phase space representation is proposed. It is based on a presentation of the wave function in phase space in a polar form. The…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We present a theory to compute the force due to light upon a particle on a dielectric plane by the Coupled Dipole Method (CDM). We show that, with this procedure, two equivalent ways of analysis are possible, both based on Maxwell's stress…
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…
Before a quantum-mechanical calculation involving electromagnetic interactions is performed, a choice must be made of the gauge to be used in expressing the potentials. If the calculation is done exactly, the observable results it predicts…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
Coulomb corrections for quasi-elastic scattering of electrons by nuclei are calculated using eikonal distorted waves. Corrections to the lowest-order eikonal approximation are included in order to obtain accurate results. Spin-dependent…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
By the use of the variational method with exponential trial functions the upper and lower bounds of energy are calculated for a number of non-relativistic three-body Coulomb and nuclear systems. The formulas for calculation of upper and…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…