Related papers: Ab Initio Many Body Quantum Embedding and Local Co…
Based upon projected local density of states (PLDOS) for photons, we develop a local coupling theory to simultaneously treat the weak and strong interaction between a quantum emitter and photons in arbitrary nanostructures. The PLDOS is…
Knowledge of all correlation functions of a system is equivalent to solving the corresponding many-body problem. Already a finite set of correlation functions can be sufficient to describe a quantum many-body system if correlations…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
Rapid progress in developing near- and long-term quantum algorithms for quantum chemistry has provided us with an impetus to move beyond traditional approaches and explore new ways to apply quantum computing to electronic structure…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
Engineered dissipative reservoirs have the potential to steer many-body quantum systems toward correlated steady states useful for quantum simulation of high-temperature superconductivity or quantum magnetism. Using up to 49 superconducting…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We construct clusters of bound particles for a quantum integrable derivative delta-function Bose gas in one dimension. It is found that clusters of bound particles can be constructed for this Bose gas for some special values of the coupling…
A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We present a mapping of correlated multi-impurity Anderson models to a cluster model coupled to a number of effective conduction bands capturing its essential low-energy physics. The major ingredient is the complex single-particle self…
An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…