Related papers: Efficient algorithm based on Liechtenstein method …
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
It is a general fact that the coupling constant of an interacting many-body Hamiltonian do not correspond to any observable and one has to infer its value by an indirect measurement. For this purpose, quantum systems at criticality can be…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…
It has recently been argued that noisy intermediate-scale quantum computers may be used to optimize interpolating operator constructions for lattice quantum field theory (LQFT) calculations on classical computers. Here, two concrete…
Solutions of stationary Fokker-Planck equations in the narrow beam regime are commonly approximated by either ballistic linear transport or by a Fermi pencil-beam equation. We present a rigorous approximation analysis of these three models…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
An explicit algorithm for calculating the optimized Euler angles for both qubit state transfer and gate engineering given two arbitary fixed Hamiltonians is presented. It is shown how the algorithm enables us to efficiently implement single…
We consider the problem of finding the closest lattice point to a vector in n-dimensional Euclidean space when each component of the vector is available at a distinct node in a network. Our objectives are (i) minimize the communication cost…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
We perform a numerical approximation of coherent sets in finite-dimensional smooth dynamical systems by computing singular vectors of the transfer operator for a stochastically perturbed flow. This operator is obtained by solution of a…
Mutual localization is essential for coordination and cooperation in multi-robot systems. Previous works have tackled this problem by assuming available correspondences between measurements and received odometry estimations, which are…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
We use the coupled cluster method for infinite chains complemented by exact diagonalization of finite periodic chains to discuss the influence of a third-neighbor exchange J3 on the ground state of the spin-1/2 Heisenberg chain with…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
We adopt the fixed node restricted path integral Monte Carlo method within the "Worm algorithm" to simulate Wigner's Jellium model at finite, non zero, temperatures using free-particle nodes of the density matrix. The new element is that we…
An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…
We use the diagram technique for spin operators to calculate Green's functions and observables of the spin-1/2 quantum Heisenberg antiferromagnet on a square lattice. The first corrections to the self-energy and interaction are taken into…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…