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A technique to deal with Coulomb electron distortions in the analysis of (e,e'p) reactions is presented. Thereby, no approximations are made. The suggested technique relies on a partial-wave expansion of the electron wave functions and a…
In order to solve the problems of waveform distortion and signal delay by many physical and electrical systems with multi-pole linear low-pass transfer characteristics, a simple digital-signal-processing (DSP)-based method of real-time…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…
A distorted-wave method is used to analyse nucleon-nucleon scattering in the 1S0 channel. Effects of one-pion exchange are removed from the empirical phase shift to all orders by using a modified effective-range expansion. Two-pion exchange…
We give a factorization procedure for a strictly hyperbolic partial differential operator of second order with logarithmic slow scale coefficients. From this we can microlocally diagonalize the full wave operator which results in a coupled…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Properties of the wave function equivalent potentials introduced by HAL QCD collaboration are studied in a non-relativistic coupled-channel model. The derivative expansion is generalized, and then applied to the energy-independent and…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
Non-classical non-linear waves exist in dense gases for large specific heats at pressures and temperatures of the order of critical point values. These waves behave precisely opposite to the classical non-linear waves, with inverted…
Using the complex Kohn method, we have calculated variational values of phase shifts and the annihilation parameter, Z_{eff}, for the elastic scattering of positrons by molecular hydrogen. Our results are sensitive to small changes in the…
Motivated by experimental data at large momentum transfer we update the analysis of the two-photon exchange effect in the electron-nucleon scattering using the effective field theory formalism. Our approach is suitable for describing the…
By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamiltonian is non-Hermitian and contains three-body interactions.…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
The wave function at the origin (WFO) is an important quantity in studying many physical problems concerning heavy quarkonia. However, when one used the variational method with fewer parameters, in general, the deviation of resultant WFO…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
As a first step in exploring time-periodic solutions of the Einstein equations with a negative cosmological constant, we study the cubic conformal wave equation on the Einstein cylinder. Using a combination of numerical and perturbative…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
A p.c.f. fractal with a regular harmonic structure admits an associated Dirichlet form, which is itself associated with a Laplacian. This Laplacian enables us to give an analogue of the damped stochastic wave equation on the fractal. We…