Related papers: Electron-hole generations: A numerical approach to…
We present a mathematical analysis of the spin-constrained Hartree-Fock solutions (CHF) of the 2-site Hubbard model. The analysis sheds light on the spin symmetry breaking process around the Coulson-Fischer point. CHF states are useful as…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We present an extensive numerical study of the Sherrington-Kirkpatrick model in transverse field. Recent numerical studies of quantum spin-glasses have focused on exact diagonalization of the full Hamiltonian for small systems ($\approx$ 20…
We analyze the many-particle Schrodinger equation for fermions in a thermal ensemble by introducing an exponential operator expansion, defined in the context of thermofield dynamics. The expansion is optimized variationally at each time…
This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…
High harmonic generation in polarizable multi-electron systems is investigated in the framework of multi-configuration time-dependent Hartree-Fock. The harmonic spectra exhibit two cut offs. The first cut off is in agreement with the well…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
We apply the general principles of effective field theories to the construction of effective interactions suitable for few- and many-body calculations in a no-core shell model framework. We calculate the spectrum of systems with three and…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
Few- and many-fermion systems on the verge of stability, and consisting of strongly interacting particles, appear in many areas of physics. The theoretical modeling of such systems is a very difficult problem. In this work we present a…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with non-interacting host fermions. We approach the problem starting with a Frohlich-like Hamiltonian where the impurity is described with…
I study the structure of the two-dimensional electron gas edge in the quantum Hall regime using the composite fermion approach. The electron density distribution and the composite fermion energy spectrum are obtained numerically in Hartree…
We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of non-interacting fermions coupled to some effective potential is the computational bottleneck. In…
Although semiconductor Bloch equations have been widely used for decades to address ultrafast optical phenomena in semiconductors, they have a few important drawbacks: (i) Coulomb terms between free electron-hole pairs require Hartree-Fock…