Related papers: Optimized Effective Potential Method for Polymers
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We propose a method to compute, for a given potential model, an arbitrary coefficient of the effective-range function expanded as a power series in energy. The method is based on a set of recurrence relations at low energy, that allows a…
The off-shell aspects of the one-pion-exchange potential (OPEP) are discussed. Relativistic Hamiltonians containing relativistic kinetic energy, relativistic OPEP with various off-shell behaviors and Argonne $v_{18}$ short-range…
We give an effective method to compute the entropy for polynomials orthogonal on a segment of the real axis that uses as input data only the coefficients of the recurrence relation satisfied by these polynomials. This algorithm is based on…
Large-scale multiple-input-multiple-output (MIMO) systems typically operate in dense array deployments with limited scattering environments, leading to highly correlated and ill-conditioned channel matrices that severely degrade the…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
The Product of Exponentials (PoE) formulation is most commonly used in the field of robotics, but has recently been adapted for use in describing orbital motion. The PoE formula for orbital mechanics is an alternate method for defining and…
We develop a \pi-electron effective field theory (\pi-EFT) wherein the two-body Hamiltonian for a \pi-electron system is expressed in terms of three effective parameters: the \pi-orbital quadrupole moment, the on-site repulsion, and a…
In this work, we derive a correct expression for the one--component plasma (OCP) energy via the angular--averaged Ewald potential (AAEP). Unlike E.~Yakub and C.~Ronchi (J. Low Temp. Phys. 139, 633 (2005)), who had tried to obtain the same…
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-…
We derive the one-pion exchange potential (OPEP) in the presence of a homogeneous magnetic field using chiral perturbation theory with nonrelativistic nucleons. Our approach is applicable not only to weak magnetic fields but also to strong…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
We present an optimization of the reduction algorithm of one-loop amplitudes in terms of master integrals. It is based on the exploitation of the polynomial structure of the integrand when evaluated at values of the loop-momentum fulfilling…
We present a unified framework for the construction of localized exponential integrators that bypasses the traditional trade-off between the accuracy of global spectral methods and the efficiency of sparse finite differences. By evaluating…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…