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We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on long-range interaction. It scales differently…
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…
We employ a variational basis with a number of $\bar{q}q$ and $\pi\pi$ lattice interpolating fields with quantum numbers of the $\rho$ resonance to extract the discrete energy spectrum in a finite volume. In the elastic region, this…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
Quantitative predictions from synthetic radiation diagnostics often have to consider all accelerated particles. For particle-in-cell (PIC) codes, this not only means including all macro-particles but also taking into account the discrete…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
One of the challenges in using numerical methods to address many-body problems is the multi-dimensional integration over poles. More often that not, one needs such integrations to be evaluated as a function of an external variable. An…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
Short-range correlations in bosonic Helium clusters, composed of $^4$He atoms, are studied utilizing the generalized contact formalism. The emergence of universal $n$-body short range correlations is formulated and demonstrated numerically…
In fluids under temperature gradients, long-range correlations (LRCs) emerge generically, leading to enhanced density fluctuations. This phenomenon, characterized by the $\boldsymbol{q}^{-4}$ divergence in the static structure factor (where…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
It is generally considered that the signal output by a quantum circuit is attenuated exponentially fast in the number of gates. This letter explores how algorithms using mid-circuit measurements and classical conditioning as computational…
Quantum correlations are interesting resources for modern quantum technologies such as quantum information processing, quantum communication, quantum teleportation, and quantum computation tasks. However, engineering these quantum states…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
This overview will give a glimpse into chemical design principles for exploiting quantum interference (QI) effects in molecular-scale devices. Direct observation of room temperature QI in single-molecule junctions has stimulated growing…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…