相关论文: Charge transfer excitations with range separated f…
In this study, we analyze the recently proposed charge transfer fluctuations within a finite pseudo-rapidity space. As the charge transfer fluctuation is a measure of the local charge correlation length, it is capable of detecting…
We study the fundamentals of quantum field theory on a rigid de Sitter space. We show that the perturbative expansion of late-time correlation functions to all orders can be equivalently generated by a non-unitary Lagrangian on a Euclidean…
We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…
We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that…
A corollary to the Reeh-Schlieder theorem is proved: that the time-ordered Vacuum Expectation Values and the S-matrix of a regularized Lagrangian quantum theory can be approximated by a local operator that uses nonlinear functionals of a…
The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this…
Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…
We describe how the effect of charge noise on a pair of spins coupled via the exchange interaction can be calculated by modelling charge fluctuations as a random telegraph noise process using probability density functions. We develop…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
The transverse charge density in a fast-moving nucleon is represented as a dispersion integral of the imaginary part of the Dirac form factor in the timelike region (spectral function). At a given transverse distance b the integration…
We introduce a formal operational semantics that describes the fused execution of variable contraction problems, which compute indexed arithmetic over a semiring and generalize sparse and dense tensor algebra, relational algebra, and graph…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
A numerical approach to solve the perturbed Lambert's problem is presented. The proposed technique uses the Theory of Functional Connections, which allows the derivation of a constrained functional that analytically satisfies the boundary…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of…
Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open problem. Distances based on optimal transport have proven very…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
We propose a novel extension to symmetrized neural network operators by incorporating fractional and mixed activation functions. This study addresses the limitations of existing models in approximating higher-order smooth functions,…
We describe computational tools that have been developed to simulate dynamical mass transfer in semi-detached, polytropic binaries that are initially executing synchronous rotation upon circular orbits. Initial equilibrium models are…