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We study the quantum dynamics of a large number of interacting fermionic particles in a constant magnetic field. In a coupled mean-field and semiclassical scaling limit, we show that solutions of the many-body Schr\"odinger equation…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
We propose an experimental scheme to simulate the fractionalization of particle number by using a one-dimensional spin-orbit coupled ultracold fermionic gas. The wanted spin-orbit coupling, a kink-like potential, and a…
We consider the ground state of the homogeneous electron gas and we prove that a Hartree-Fock solution, motivated by previous simulations, has lower energy than the Fermi gas in the large density limit. This solution is a metallic phase :…
The nature of strongly interacting Fermi gases and magnetism is one of the most important and studied topics in condensed-matter physics. Still, there are many open questions. A central issue is under what circumstances strong short-range…
We present a novel ab-initio single-electron approach to correlated electron dynamics in strong laser fields. By writing the electronic wavefunction as a product of a marginal one-electron wavefunction and a conditional wavefunction, we…
Strongly-coupled Quantum Field Theories (QFTs) are ubiquitous in high energy physics and many-body physics, yet our ability to do precise computations in such systems remains limited. Hamiltonian Truncation is a method for doing…
We summarize our recent work dealing with the construction of the nucleon-nucleon potential and associated electromagnetic currents up to one loop in chiral effective field theory ($\chi$EFT). The magnetic dipole operators derived from…
We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock…
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…
One approach for solving interacting many-fermion systems is the configuration-interaction method, also sometimes called the interacting shell model, where one finds eigenvalues of the Hamiltonian in a many-body basis of Slater determinants…
We employ the time-dependent Hartree-Fock (TDHF) method to study various aspects of the reactions utilized in searches for superheavy elements. These include capture cross-sections, quasifission, prediction of $P_{\mathrm{CN}}$, and other…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
A hierarchical quasi-Helmholtz decomposition, originally developed to address the low-frequency and dense-discretization breakdowns for the EFIE, is applied together with an algebraic preconditioner to improve the convergence of the CFIE in…