Related papers: Accelerating inverse Kohn-Sham calculations using …
In this work we analyze the inverse problem of recovering the space-dependent potential coefficient in an elliptic / parabolic problem from distributed observation. We establish novel (weighted) conditional stability estimates under very…
In recent years, reduced basis methods (RBMs) have been adapted to the many-body eigenvalue problem and they have been used, largely in nuclear physics, as fast emulators able to bypass expensive direct computations while still providing…
We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is…
Kirigami is an increasingly useful fabrication method to produce shape-programmable metamaterial structures. However, inverse design remains difficult because deployment is nonlinear, and feasible cut layouts must satisfy discrete…
The competition between the Kondo screening and indirect magnetic exchange in systems with two magnetic impurities coupled to a conventional s-wave superconductor gives rise to a nontrivial ground-state phase diagram. Here, we utilize the…
In this paper, for solving inconsistent matrix equations we propose a dual-space residual-based randomized extended Kaczmarz method and its version with Nesterov momentum. Without the full column rank assumptions on coefficient matrices, we…
We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for which we can numerically solve the time-dependent…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Developing efficient Bayesian computation algorithms for imaging inverse problems is challenging due to the dimensionality involved and because Bayesian imaging models are often not smooth. Current state-of-the-art methods often address…
Sequential weak measurements allow the direct extraction of individual density-matrix elements instead of globally reconstructing the whole density matrix, opening a new avenue for the characterization of quantum systems. Nevertheless, the…
In the fields of quantum mechanics and quantum information science, the traces of reduced density matrix powers play a crucial role in the study of quantum systems and have numerous important applications. In this paper, we propose a…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I.…
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the…
Arguments showing that exchange-only optimized effective potential (xOEP) methods, with finite basis sets, cannot in general yield the Hartree-Fock (HF) ground state energy, but a higher one, are given. While the orbital products of a…
In this paper, error analysis is established for Runge-Kutta discontinuous Galerkin (RKDG) methods to solve the Vlasov-Maxwell system. This nonlinear hyperbolic system describes the time evolution of collisionless plasma particles of a…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…