Related papers: Nested Gausslet Basis Sets
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
We introduce a framework that allows for the exact analytic treatment of quantum dynamics subject to coherent noise. The noise is modeled via unitary evolution under a Hamiltonian drawn from a random-matrix ensemble for arbitrary…
We present a novel extension of Hamiltonian mechanics to nonconservative systems built upon the Schwinger-Keldysh-Galley double-variable action principle. Departing from Galley's initial-value action, we clarify important subtleties…
We propose a new theoretical approach to ground and low-energy excited states of nuclei extending the nuclear mean-field theory. It consists of three steps: stochastic preparation of many Slater determinants, the parity and angular momentum…
In pursuing the essential elements of nuclear binding, we compute ground-state properties of atomic nuclei with up to $A=20$ nucleons, using as input a leading order pionless effective field theory Hamiltonian. A variational Monte Carlo…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
Entanglement forging based variational algorithms leverage the bi-partition of quantum systems for addressing ground state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous…
Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions…
Quantum simulations of many-body systems offer novel methods for probing the dynamics of the Standard Model and its constituent gauge theories. Extracting low-energy predictions from such simulations rely on formulating…
We describe a multi-scale resolution approach to analyzing problems in Quantum Mechanics using Daubechies wavelet basis. The expansion of the wavefunction of the quantum system in this basis allows a natural interpretation of each basis…
In scattered data approximation, the span of a finite number of translates of a chosen radial basis function is used as approximation space and the basis of translates is used for representing the approximate. However, this natural choice…
Entanglement properties of $^4$He and $^6$He are investigated using nuclear many-body calculations, specifically the single-nucleon entanglement entropy, and the two-nucleon mutual information and negativity. Nuclear wavefunctions are…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
Two bases of states are presented for modules of the graded parafermionic conformal field theory associated to the coset $\osp(1,2)_k/\uh(1)$. The first one is formulated in terms of the two fundamental (i.e., lowest dimensional)…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…