Related papers: A unified variational framework for the inverse Ko…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
Shannon entropy in position ($S_{\rvec}$) and momentum ($S_{\pvec}$) spaces, along with their sum ($S_t$) are presented for unit-normalized densities of He, Li$^+$ and Be$^{2+}$ ions, spatially confined at the center of an impenetrable…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes the one- and two-particle reduced density…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
Complex adaptive learning is intelligent. It is adaptive, learns in feedback loops, and generates hidden patterns as many individuals, elements or particles interact in complex adaptive systems (CAS). CAS highlights adaptation in life and…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been found numerically for some low-dimensional systems by inverting…
This work presents new results and understanding of the Ensemble Kalman filter (EnKF) for inverse problems. In particular, using a Lagrangian dual perspective we show that EnKF can be derived from the sample average approximation (SAA) of…
This paper proposes confidence regions for the identified set in conditional moment inequality models using Kolmogorov-Smirnov statistics with a truncated inverse variance weighting with increasing truncation points. The new weighting…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We study conformal properties of the quantum kinetic equations in curved spacetime. A transformation law for the covariant Wigner function under conformal transformations of a spacetime is derived by using the formalism of tangent bundles.…