Related papers: Derivation of the Ghost Gutzwiller Approximation f…
In this manuscript, we use the correspondence principle to construct the generalized ghost dark energy $f(Q)$ model, where $Q$ is the non-metricity. For this purpose, we use the Friedman-Robertson-Walker universe model with power-law scale…
Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency,…
We consider the problem of efficiently approximating and encoding high-dimensional data sampled from a probability distribution $\rho$ in $\mathbb{R}^D$, that is nearly supported on a $d$-dimensional set $\mathcal{M}$ - for example…
In this paper, a distance between the Gaussian Mixture Models(GMMs) is obtained based on an embedding of the K-component Gaussian Mixture Model into the manifold of the symmetric positive definite matrices. Proof of embedding of K-component…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
We develop an extension of the Gutzwiller Approximation (GA) formalism that includes the effects of Coulomb interactions of arbitrary range (including density density, exchange, pair hopping and Coulomb assisted hopping terms). This…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
We introduce DMET, a new quantum embedding theory for predicting ground-state properties of infinite systems. Like dynamical mean-field theory (DMFT), DMET maps the the bulk interacting system to a simpler impurity model and is exact in the…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
Relaxed quantum systems with conservation laws are believed to be approximated by the Generalized Gibbs Ensemble (GGE), which incorporates the constraints of certain conserved quantities serving as integrals of motion. By drawing an analogy…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
In many-body perturbation theory (MBPT) the self-energy \Sigma=iGW\Gamma plays the key role since it contains all the many body effects of the system. The exact self-energy is not known; as first approximation one can set the vertex…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
Various extensions to Riemann geometry have been proposed since the inception of general relativity (GR). The aim has been and continues to be to construct a quantum and dynamic spacetime that incorporates the well-known classical (static)…
Calculating the ground state properties of a Hamiltonian can be mapped to the problem of finding the ground state of a smaller Hamiltonian through the use of embedding methods. These embedding techniques have the ability to drastically…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary…
We address the long-standing ``ghost problem" in higher time-derivative theories (HTDTs), where quantisation typically yields sectors with either unbounded spectra or non-normalisable eigenstates; both rendering the theory unphysical. We…