Related papers: Efficient multireference perturbation theory witho…

The possibility to simulate the properties of many-body open quantum systems with a large number of degrees of freedom is the premise to the solution of several outstanding problems in quantum science and quantum information. The challenge…

We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…

This paper proposes a novel low-rank approximation to the multivariate State-Space Model. The Stochastic Partial Differential Equation (SPDE) approach is applied component-wise to the independent-in-time Mat\'ern Gaussian innovation term in…

We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…

As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like multireference (MR) second-order perturbation…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…

The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…

The Stochastic Liouville-von Neumann equation provides an exact numerical simulation strategy for quantum systems interacting with Gaussian reservoirs [J.T. Stockburger & H. Grabert, PRL 88, 170407 (2002)]. Its scaling with the extension of…

We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…

A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…

Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…

Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…

We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…

The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…