Related papers: Reciprocity Theorems for Ab Initio Force Calculati…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…
We consider the interaction between an electrically polarizable atom in its fundamental state and a wedge constituted by two semi-infinite perfectly conducting plates. Using a formalism based on a master equation, we compute the dispersion…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
We prove a reciprocity formula between Gauss sums that is used in the computation of certain quantum invariants of 3-manifolds. Our proof uses the discriminant construction applied to the tensor product of lattices.
We consider the analyzing power on a spin-0 nuclear target. This observable is related to the imaginary part of the two-photon-exchange (box) diagram. We consider the contributions of elastic and inelastic intermediate states. The former…
The absolute mass of neutrinos and their nature are presently unknown. Aggregate matter has a coherent weak charge leading to a repulsive interaction mediated by a neutrino pair. Near its range at micron distances the virtual neutrinos are…
We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD…
A new method for solving the time-dependent two-center Dirac equation is developed. The time-dependent Dirac wave function is represented as a sum of atomic-like Dirac-Sturm orbitals, localized at the ions. The atomic orbitals are obtained…
Within a closed system, physical interactions are reciprocal. However, the effective interaction between two entities of an open system may not obey reciprocity. Here, we describe a non-reciprocal interaction between nanoparticles which is…
The trans-Planckian theory is a model that realizes concretely the Born reciprocity idea, which is the postulate of absolute equivalence between coordinate $x$ and momenta $p$. This model is intrinsically global, and thus it is naturally…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles,…
We present a parameter-free ab initio calculation of the $\alpha$-particle monopole transition form factor in the framework of nuclear lattice effective field theory. We use a minimal nuclear interaction that was previously used to…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
It is shown that formulas for the radiative power loss and radiation reaction from a charge can be derived in a heuristic manner from the kinetic power (rate of change of the kinetic energy) of its electric inertial mass. The derivation…
We study all known and as yet unknown forces between two neutral atoms, modeled as three dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow…
Measurement of a quantum system provides information concerning the state in which it was prepared. In this paper we show how the retrodictive formalism can be used to evaluate the probability associated with any one of a given set of…