Related papers: Density dependent embedding potentials for piecewi…
We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham…
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…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
The intrinsic Helmholtz free-energy functional, the centerpiece of classical density functional theory, is at best only known approximately for 3D systems. Here we introduce a method for learning a neuralnetwork approximation of this…
We investigate the particle and kinetic-energy densities for a system of $N$ fermions confined in a potential $V(\bfr)$. In an earlier paper [J. Phys. A: Math. Gen. {\bf 36}, 1111 (2003)], some exact and asymptotic relations involving the…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
We investigate finite particle systems of cold atoms bound in a local potential V(r). We derive the ground state energy and the particle density using a recently developed semiclassical theory (2008 Phys. Rev. Lett. 100 200408), and…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
The Migdal-Eliashberg theory (MET) describes electrons interacting with phonons in the adiabatic limit when the phonon Debye frequency is much smaller than the Fermi energy. A conventional belief is that MET holds even at strong coupling,…
We study the optimization of Steklov eigenvalues with respect to a boundary density function $\rho$ on a bounded Lipschitz domain $\Omega \subset \mathbb{R}^N$. We investigate the minimization and maximization of $\lambda_k(\rho)$, the…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…
Matrix elements of observables in eigenstates of generic Hamiltonians are described by the Srednicki ansatz within the eigenstate thermalization hypothesis (ETH). We study a quantum chaotic spin-fermion model in a one-dimensional lattice,…
We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory…