Related papers: DLPNO-MP2 for Periodic Systems using Megacell Embe…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
Deterministic Lateral Displacement (DLD) devices enable liquid biopsy for cancer detection by separating circulating tumor cells (CTCs) from blood samples based on size, but designing these microfluidic devices requires computationally…
We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…
We present a new third-order central scheme for approximating solutions of systems of conservation laws in one and two space dimensions. In the spirit of Godunov-type schemes,our method is based on reconstructing a piecewise-polynomial…
The Log-Periodic Power Law Singularity (LPPLS) model offers a general framework for capturing dynamics and predicting transition points in diverse natural and social systems. In this work, we present two calibration techniques for the LPPLS…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used…
We present a novel approximation scheme for the treatment of strongly correlated electrons in arbitrary crystal lattices. The approach extends the well-known dynamical mean field theory to include nonlocal two-site correlations of arbitrary…
Many extrasolar systems possessing planets in mean-motion resonance or resonant chain have been discovered to date. The transit method coupled with transit timing variation analysis provides an insight into the physical and orbital…
We consider a completely integrable system of differential equations in arbitrary dimensions whose phase space contains an open set foliated by periodic orbits. This research analyzes the persistence and stability of the periodic orbits…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order M{\o}ller-Plesset perturbation theory (MP2). In particular, we discuss the use of two types of orbital energy…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We report on the development of a computational framework for the parallel, mesh-adaptive solution of systems of hyperbolic conservation laws like the time-dependent Euler equations in compressible gas dynamics or Magneto-Hydrodynamics…
We calculate numerically the periodic orbits of pseudointegrable systems of low genus numbers $g$ that arise from rectangular systems with one or two salient corners. From the periodic orbits, we calculate the spectral rigidity…
This paper concerns the inverse scattering problem to reconstruct a local perturbation in a periodic structure. Unlike the periodic problems, the periodicity for the scattered field no longer holds, thus classical methods, which reduce…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\bf 79}, 195117 (2009); Reboredo, {\it ibid.} {\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…