Related papers: Pfaffian pairing and backflow wave functions for e…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
Treating the fermionic ground state problem as a constrained stochastic optimization problem, a formalism for fermionic quantum Monte Carlo is developed that makes no reference to a trial wavefunction. Exchange symmetry is enforced by…
Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This wavefunction is a product of weakly-interacting pairs of…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
Role of pairing correlation for emergence of low-frequency vibrational excitations in neutron drip line nuclei is discussed paying special attention to neutrons with small orbital angular momentum l. Self-consistent pairing correlation in…
Multiple input multiple output (MIMO) precoding is an efficient scheme that may significantly enhance the communication link. However, this enhancement comes with a cost. Many precoding schemes require channel knowledge at the transmitter…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by a trial wave function that…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions;…
We present a pfaffian formula for projection and symmetry restoration for wave functions of the general Bogoliubov form, including quasiparticle excited states and linear combinations of them. This solves a long-standing problem in…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
We elaborate on the connection between Gel'fand-Kapranov-Zelevinsky systems, de Rham theory for twisted cohomology groups, and Pfaffian equations for Feynman integrals. We propose a novel, more efficient algorithm to compute Macaulay…
Considering model Hamiltonians that respect the symmetry properties of the pnictides, it is argued that pairing interactions that couple electrons at different orbitals with an orbital-dependent pairing strength inevitably lead to interband…
We introduce a new approach to highly correlated systems which generalizes the Fermi Hypernetted Chain and Correlated Basis Function techniques. While the latter approaches can only be applied to systems for which a nonrelativistic wave…
We consider spaces of trial wavefunctions for ground states and edge excitations in the fractional quantum Hall effect that can be obtained in various ways. In one way, functions are obtained by analyzing the entanglement of the ground…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…