Related papers: Combinations of coupled cluster, density functiona…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
Magnetic impurities in strongly correlated electronic systems serve as sensitive probes to a wide range of many-body quantum phenomena. Broken symmetries in such a system can lead to inequivalent lattice sites, and magnetic impurities may…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
Given the ground state wavefunction for an interacting lattice model, we define a "correlation density matrix"(CDM) for two disjoint, separated clusters $A$ and $B$, to be the density matrix of their union, minus the direct product of their…
Various strong coupling theories of the one-component plasma have successfully predicted the thermodynamic and structural properties by separating the Coulomb potential into short- and long-ranged parts in {\itshape ad hoc} ways. Moreover,…
The loss of quantum information due to interaction with external degrees of freedom, which is known as decoherence, remains one of the main obstacles for large-scale implementations of quantum computing. Accordingly, different measures are…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles…
In this article, we review different studies based on advanced x-ray diffraction techniques - especially coherent x-ray diffraction - that allowed us to reveal the behaviour of such symmetry-breaking systems as Charge Density Wave (CDW) and…
There could be a significant population of double white dwarf binaries (DWDs) inside globular clusters (GCs), however, these are often too faint to be individually observed. We have utilized a large number GC models evolved with the Monte…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
The particular properties of dynamics are discussed for the dissipatively coupled van der Pol oscillators, non-identical in values of parameters controlling the Hopf bifurcation. Possibility of a special synchronization regime in an…
Models of coupled oscillators are useful in describing a wide variety of phenomena in physics, biology and economics. These models typically rest on the premise that the oscillators are weakly coupled, meaning that amplitudes can be assumed…
Dispersion interactions are usually derived assuming fixed internal spectra of the interacting quantum systems. Here, we relax this assumption and study how self-consistent electromagnetic backaction modifies van der Waals interactions when…