Related papers: New generation of effective core potentials from c…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Contact probabilities between loci, separated by arbitrary genomic distance, for a number of cell types have been reported using genome-wide chromosome conformation capture (Hi-C) experiments. How to extract the effective interaction…
We present a systematic entanglement concentration protocol (ECP) for an arbitrary unknown less-entangled three-photon W state, resorting to the optical property of the quantum-dot spins inside one-sided optical microcavities. In our ECP,…
A novel method to extract the $B(E1)$ strength of a weakly bound nucleus from experimental Coulomb dissociation data is proposed. The method makes use of continuum discretized coupled channels (CDCC) calculations, in which both nuclear and…
Understanding growth evolution and thereby implementing precise microstructural tuning of two-dimensional (2D) conjugated coordination polymers (cCPs) is crucial to achieve efficient electronic conduction towards their full potential and to…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
In NMR experiments and quantum computation, many pulse (quantum gate) sequences called the composite pulses, were developed to suppress one of two dominant errors; a pulse length error and an off-resonance error. We describe, in this paper,…
We put forward two efficient entanglement concentration protocols (ECPs) for distilling the maximally entangled NOON state from arbitrary less-entangled NOON state with only an auxiliary single photon. With the help of the weak cross-Kerr…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
Polarized lepton beams are an important aspect in the design of the future 100 km-scale Circular Electron-Positron Collider (CEPC). Precision beam energy calibration using resonant depolarization, as well as longitudinally polarized…
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 study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
Polar codes were introduced in 2009 and proven to achieve the symmetric capacity of any binary-input discrete memoryless channel under low-complexity successive cancellation decoding. In this thesis, we construct cyclic polar codes based on…
A hierarchy of wavefunction composite methods (cWFT), based on G4- type cWFT methods available for elements H through Rn, was recently reported by Semidalas and Martin [J. Chem. Theor. Comput. 2020, 16, 4238]. We extend this hierarchy by…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Conformal Prediction (CP) serves as a robust framework that quantifies uncertainty in predictions made by Machine Learning (ML) models. Unlike traditional point predictors, CP generates statistically valid prediction regions, also known as…
In time-dependent density-functional theory, a family of exchange-correlation kernels, known as long-range-corrected (LRC) kernels, have shown promise in the calculation of excitonic effects in solids. We perform a systematic assessment of…