Related papers: Systematically Improvable Numerical Atomic Orbital…
We first propose a general method to construct the complete set of on-shell operator bases involving massive particles with any spins. To incorporate the non-abelian little groups of massive particles, the on-shell scattering amplitude…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
The utility of nanoscaled ferromagnetic particles requires both stabilized moments and maximized switching speeds. During reversal, the spatial modulation of the nanoparticle magnetization evolves in time, and the energy differences between…
A generalization of the stochastic wave function method to quantum master equations which are not in Lindblad form is developed. The proposed stochastic unravelling is based on a description of the reduced system in a doubled Hilbert space…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
In this paper, the queue-aware simultaneously transmitting and reflecting reconfigurable intelligent surfaces (STAR-RIS) assisted non-orthogonal multiple access (NOMA) communication system is investigated to ensure the system stability,…
In this paper, we investigate in detail the structures of the variational characterization $A_{N,t}$ of the spherical $t$-design, its gradient $\nabla A_{N,t}$, and its Hessian $\mathcal{H}(A_{N,t})$ in terms of fast spherical harmonic…
We present a newly developed cosmological hydrodynamics code based on weighted essentially non-oscillatory (WENO) schemes for hyperbolic conservation laws. WENO is a higher order accurate finite difference scheme designed for problems with…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
A novel movable-element enabled simultaneously transmitting and reflecting surface (ME-STARS) communication system is proposed, where ME-STARS elements positions can be adjusted to enhance the degress-of-freedom for transmission and…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a…
Engineering the dispersion relation is one of the key ingredients enabling the application of spin waves in computational elements. One way to engineer the spin-wave band structure is to create an artificial magnonic crystal, which can be…
The statistical evolution of ensembles of random, weakly-interacting waves is governed by wave kinetic equations. To simplify the analysis, one frequently works with reduced differential models of the wave kinetics. However, the conditions…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold…
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…