Related papers: Systematically convergent method for accurate tota…
We show that the standard Lanczos algorithm can be efficiently implemented statistically and self consistently improved, using the stochastic reconfigurat ion method, which has been recently introduced to stabilize the Monte Carlo sign…
It is expected that the statistical fluctuations of local observables in large quantum systems obey the central limit theorem, and approximate a normal distribution as their size grows. Here, we prove a version of the Berry-Esseen theorem…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling. Walker annihilation in the FCIQMC method allows…
We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent-field (VBSCF) and breathing-orbital valence bond (BOVB)…
This paper presents a novel total Lagrangian cell-centred finite volume formulation of geometrically exact beams with arbitrary initial curvature undergoing large displacements and finite rotations. The choice of rotation parametrisation,…
We study the performance of permanent states (the bosonic counterpart of the Slater determinant state) as approximating functions for bosons, with the intention to develop variational methods based upon them. For a system of $N$ identical…
The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are both partially and fully optimized with respect to the…
Generally, the first step in modeling molecular magnets involves obtaining the low-lying eigenstates of a Heisenberg exchange Hamiltonian which conserves total spin and belongs usually to a non-Abelian point group. In quantum chemistry, it…
A novel wavelength modulation spectroscopy (WMS) laser tuning parameters and concentration retrieval technique based on the variable-radius-search artificial bee colony(VRS-ABC) algorithm is proposed. The technique imitates the foraging…
We exploit a suite of large \emph{N}-body simulations (up to N=$4096^3$) performed with \Abacus, of scale-free models with a range of spectral indices $n$, to better understand and quantify convergence of the matter power spectrum. Using…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
We use the recently introduced single-particle states obtained from localized Deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits obtained from this…
In this paper, we propose a regularized Newton method for computing ground states of Bose-Einstein condensates (BECs), which can be formulated as an energy minimization problem with a spherical constraint. The energy functional and…
In this review we demonstrate how the algebraic Bethe ansatz is used for the calculation of the energy spectra and form factors (operator matrix elements in the basis of Hamiltonian eigenstates) in exactly solvable quantum systems. As…
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…
Consensus-based optimization (CBO) is a versatile multi-particle optimization method for performing nonconvex and nonsmooth global optimizations in high dimensions. Proofs of global convergence in probability have been achieved for a broad…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Level densities are often parametrized using the back-shifted Bethe formula (BBF) for nuclei that possess experimental data for s-wave neutron resonance average spacings and a complete discrete level sequence at low excitation energies.…