Related papers: Density matrices in O(N) electronic structure calc…
Recently, it has been shown, that the pair density of the homogeneous electron gas can be parametrized in terms of 2-body wave functions (geminals), which are scattering solutions of an effective 2-body Schr\"odinger equation. For the…
We study the one-body reduced density matrix of a system of $N$ one-dimensional impenetrable anyons trapped by a harmonic potential. To this purpose we extend two methods developed to tackle related problems, namely the determinant approach…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
A Lagrangian formulation for the constrained search for the $N$-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
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…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We study the problem of computing energy density in one-dimensional quantum systems. We show that the ground-state energy per site or per bond can be computed in time (i) independent of the system size and subexponential in the desired…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
In simulations of binary neutron star mergers, the dense matter equation of state (EOS) is required over wide ranges of density and temperature as well as under conditions in which neutrinos are trapped, and the effects of magnetic fields…