Related papers: Ab Initio Many Body Quantum Embedding and Local Co…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…
Estimating global properties of many-body quantum systems such as entropy or bipartite entanglement is a notoriously difficult task, typically requiring a number of measurements or classical post-processing resources growing exponentially…
In a recent letter we presented a framework for predicting the concentrations of many-particle local structures inside the bulk liquid as a route to assessing changes in the liquid approaching dynamical arrest. Central to this framework was…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
We introduce techniques for analysing the structure of quantum states of many-body localized (MBL) spin chains by identifying correlation clusters from pairwise correlations. These techniques proceed by interpreting pairwise correlations in…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Controlling the spread of correlations in quantum many-body systems is a key challenge at the heart of quantum science and technology. Correlations are usually destroyed by dissipation arising from coupling between a system and its…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale…
A quantum coherent screening cloud around a magnetic impurity in metallic systems is the hallmark of the antiferromagnetic Kondo effect. Despite the central role of the Kondo effect in quantum materials, the structure of quantum…
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
Within the framework of imaginary-time evolution for matrix product states, we introduce a cluster version of the infinite time-evolving block decimation algorithm for simulating quantum many-body systems, addressing the computational…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…