Related papers: Complexity Reduction in Large Quantum Systems: Rel…

We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…

We introduce a novel approach that exploits the intersection of quantum computing, machine learning and reduced density matrix functional theory to leverage the potential of quantum computing to improve simulations of interacting quantum…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…

We introduce maximum likelihood fragment tomography (MLFT) as an improved circuit cutting technique for running clustered quantum circuits on quantum devices with a limited number of qubits. In addition to minimizing the classical computing…

The classification of big data usually requires a mapping onto new data clusters which can then be processed by machine learning algorithms by means of more efficient and feasible linear separators. Recently, Lloyd et al. have advanced the…

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

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…

Quantum tomography is crucial for characterizing the quantum states of multipartite systems, but its practicality is often limited by the exponentially large dimension of the Hilbert space. Most existing approaches, such as compressed…

Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

Semiconductor quantum dots (QDs) are a promising platform for multiple different qubit implementations, all of which are voltage controlled by programmable gate electrodes. However, as the QD arrays grow in size and complexity, tuning…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

Quantum circuit complexity is a fundamental concept whose importance permeates quantum information, computation, many-body physics and high-energy physics. While extensively studied in closed systems, its characterization and behaviors in…

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…