Related papers: Accelerating Hartree--Fock exchange calculation us…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
Statistics transmutations to composite fermions in fractional-quantum-Hall-effect systems are considered in the Hartree-Fock approximation and in the RPA. The Hartree-Fock ground-state energy shows that the transmutations are not…
Hartree-Fock theory is supposed to yield a picture of atomic shells which may or may not be filled according to the atom's position in the periodic table. We prove that shells are always completely filled in an exact Hartree-Fock…
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 describe a Hartree ensemble method to approximately solve the Heisenberg equations for the \phi^4 model in 1+1 dimensions. We compute the energies and number densities of the quantum particles described by the \phi field and find that…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
We show how the linear delta expansion, as applied to the slow-roll transition in quantum mechanics, can be recast in the closed time-path formalism. This results in simpler, explicit expressions than were obtained in the Schr\"odinger…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…
The transfer reaction between two nuclei in the superfluid phase is studied with the Time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory. In order to restore the symmetry of the relative gauge angle a set of independent TDHFB evolutions…
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
To efficiently implement many-particle quantum simulations on quantum computers we develop and present methods for inverting the Campbell-Baker-Hausdorff lemma to 3rd and 4th order in the commutator. That is, we reexpress exp{-i(H_1 + H_2 +…
Information on dissipation in the entrance channel of heavy-ion collisions is extracted by macroscopic reduction procedure of Time-Dependent Hartree-Fock theory. The method gives access to a fully microscopic description of the friction…
We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…
Projected Hartree-Fock theory (PHF) has a long history in quantum chemistry. PHF is here understood as the variational determination of an N-electron broken symmetry Slater determinant that minimizes the energy of a projected state with the…
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the…
The Hybrid Monte Carlo (HMC) algorithm currently is the favorite scheme to simulate quantum chromodynamics including dynamical fermions. In this talk-which is intended for a non-expert audience--I want to bring together methodical and…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…