Related papers: Efficient all-electron Bethe-Salpeter implementati…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the e-ph collision integral is…
In this paper we propose a new sampling-free approach to solve Bayesian model inversion problems that is an extension of the previously proposed spectral likelihood expansions (SLE) method. Our approach, called stochastic spectral…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…
A natural strengthening of an algorithm for the (promise) constraint satisfaction problem is its singleton version: we first fix a variable to an element from its domain, then run the algorithm, and remove the element from the domain if the…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…
The Bethe-Salpeter equation plays a crucial role in understanding the physics of correlated fermions, relating to optical excitations in solids as well as resonances in high-energy physics. Yet, it is notoriously difficult to control…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We introduce an efficient implementation of sparse recovery methods for the problem of harmonic estimation with 2D sparse arrays using a single snapshot. By imposing a uniformity constraint on the harmonic grids of the subdictionaries used…
In this work we provide a first principles description of the electronic and optical properties of bilayers C$_3$N, with different stacking motifs AB, AB$'$ and AA$'$. Starting from quasi-particle electronic band-structures, we solve the…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
Symmetry is a key property of numerical methods. The geometric properties of symmetric schemes make them an attractive option for integrating Hamiltonian systems, whilst their ability to exactly recover the initial condition without the…
One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we present a general technique which can…
Superconducting pairing of electrons in nanoscale metallic particles with discrete energy levels and a fixed number of electrons is described by the reduced BCS model Hamiltonian. We show that this model is integrable by the algebraic Bethe…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Computational cost of energy estimation for molecular electronic Hamiltonians via Quantum Phase Estimation (QPE) grows with the difference between the largest and smallest eigenvalues of the Hamiltonian. In this work we propose a…
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed…
Spectral clustering is a popular tool in network data analysis, with applications in a variety of scientific application areas. However, many studies have shown that classical spectral clustering does not perform well on certain network…
We present teraflop-scale calculations of biomolecular electrostatics enabled by the combination of algorithmic and hardware acceleration. The algorithmic acceleration is achieved with the fast multipole method (FMM) in conjunction with a…