Related papers: A new development status of single-center two-elec…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…
The simple method outlined in our earlier paper [B.Padhy, Orissa Journal of Physics, vol.19, No.1, p.1, February 2012] has been utilized here for analytic evaluation of three different five-electron atomic integrals with integrands…
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
This paper proposes a method of quantum Monte Carlo integration that retains the full quadratic quantum advantage, without requiring any arithmetic or quantum phase estimation to be performed on the quantum computer. No previous proposal…
By decoupling the geometric from the dynamical contributions in the scattering processes, we develop a method to compute the scattering matrix of electrons in a one-dimensional coherent conductor connected to two electrodes. In particular,…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
We present an efficient approach to evaluate two-center two-electron integrals with exponential functions and with an arbitrary polynomial in electron-nucleus and electron-electron distances. We show that the master integral with the single…
Using the traditional surface integral methods, the computation of scattering from a dielectric object requires two equivalent current densities on the boundary of the dielectric. In this paper, we present an approach that requires only a…
We present a procedure that is helpful to reduce the computational complexity of large-scale shell-model calculations, by preserving as much as possible the role of the rejected degrees of freedom in an effective approach. Our truncation is…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…