Related papers: Effective core potentials as a pathway to self-int…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
One of the most significant hurdles to be overcome on the path to practical quantum information processors is dealing with quantum errors. Dynamical decoupling is a particularly promising approach that complements conventional quantum error…
The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
Continuous solid electrolyte interface (SEI) formation remains the limiting factor of the lifetime of silicon nanoparticles (SiNPs) based negative electrodes. Methods that could provide clear diagnosis of the electrode degradation are of…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
An interactive error correcting code ($\mathsf{iECC}$) is an interactive protocol with the guarantee that the receiver can correctly determine the sender's message, even in the presence of noise. This generalizes the concept of an error…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
This contribution proposes the first 3D beam-to-beam interaction model for molecular interactions between curved slender fibers undergoing large deformations. While the general model is not restricted to a specific beam formulation, in the…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
In this work, we are concerned with maximizing the lifetime of a cluster of sensors engaged in single-hop communication with a base-station. In a data-gathering network, the spatio-temporal correlation in sensor data induces…
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation…
Even the quantum simulation of simple molecules such as Fe$_2$S$_2$ requires more than 10$^6$ qubits. In order to assess such a multimillion scale of identical qubits and control lines, the silicon platform seems to be one of the most…
Photonic integrated circuits (PICs) enable miniaturization of optical quantum circuits because several optic and electronic functionalities can be added on the same chip. Single photon emitters (SPEs) are central building blocks for such…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
Fault-tolerant quantum computers use decoders to monitor for errors and find a plausible correction. A decoder may provide a decoder confidence score (DCS) to gauge its success. We adopt a swim distance DCS, computed from the shortest path…
We examine how dissipation and gate timing errors affect the fidelity of a sequence of SWAP gates on a chain of interacting qubits in comparison to noise in the interqubit interaction. Although interqubit interaction noise and gate timing…