相关论文: A Pseudo-BCS Wavefunction from Density Matrix Deco…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly…
Quasiparticle - a key concept to describe interacting particles - characterizes electron-electron interaction in metals (Fermi liquid) and electron pairing in superconductors. While this concept essentially relies on the simplification of…
Approximate Bayesian Computation (ABC) methods have gained in their popularity over the last decade because they expand the horizon of Bayesian parameter inference methods to the range of models for which only forward simulation is…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
We develop an analytical many-body wave function to accurately describe the crossover of a one-dimensional bosonic system from weak to strong interactions in a harmonic trap. The explicit wave function, which is based on the exact two-body…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…
Affine Body Dynamics (ABD) within the Incremental Potential Contact (IPC) framework provides accurate simulation of extremely stiff solids exhibiting near-rigid behavior, with strict non-penetration guarantees. However, IPC's globally…
We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on…
Compressed sensing is a powerful tool in applications such as magnetic resonance imaging (MRI). It enables accurate recovery of images from highly undersampled measurements by exploiting the sparsity of the images or image patches in a…
This paper presents a highly robust space-frequency block coded (SFBC) multiple-input multiple-output (MIMO) orthogonal frequency division multiplexing (OFDM) system. The proposed system is based on applying a short block length Walsh…
The most efficient known quantum circuits for preparing unitary coupled cluster states and applying Trotter steps of the arbitrary basis electronic structure Hamiltonian involve interleaved sequences of fermionic Gaussian circuits and Ising…
Density matrix quantum Monte Carlo (DMQMC) is a recently-developed method for stochastically sampling the $N$-particle thermal density matrix to obtain exact-on-average energies for model and \emph{ab initio} systems. We report a systematic…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to this challenge. We discuss how these obstacles can be removed…
We develop a discrete fermion approach for modelling the strong interaction of an arbitrary system interacting with continuum electronic reservoirs. The approach is based on a pseudo-fermion decomposition of the continuum bath correlation…
We introduce an algorithm for sampling many-body quantum states in Fock space. The algorithm efficiently samples states with probability approximately proportional to an arbitrary function of the second-quantized Hamiltonian matrix element…
We introduce a novel multichannel blind deconvolution (BD) method that extracts sparse and front-loaded impulse responses from the channel outputs, i.e., their convolutions with a single arbitrary source. A crucial feature of this…