相关论文: Projected Hartree-Fock Theory

Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…

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…

The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…

We compare the Frequency-Resolved Frozen Phonon Multislice (FRFPMS) method, introduced in Phys. Rev. Lett. 124, 025501 (2020), with other theoretical approaches used to account for the inelastic scattering of high energy electrons, namely…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…

Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…

Halo nuclei are a promising new arena for studies based on effective field theory (EFT). We develop an EFT for shallow p-wave states and discuss the application to elastic n-alpha scattering. In contrast to the s-wave case, both the…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…

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…

Data-driven approaches coupled with physical knowledge are powerful techniques to model systems. The goal of such models is to efficiently solve for the underlying field by combining measurements with known physical laws. As many systems…

We demonstrate that the microscopic Time-dependent Hartree-Fock (TDHF) theory provides an important approach to shed light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying…

A shape change of the self-consistent mean-field induced by a configuration change is discussed within the conventional constrained Hartree-Fock (CHF) theory. It is stressed that a single-particle level crossing dynamics should be treated…

An FFT based method is proposed to simulate chemo-mechanical problems at the microscale including fracture, specially suited to predict crack formation during the intercalation process in batteries. The method involves three fields fully…

In these lectures, I survey a number of applications of light-front methods to hadron and nuclear physics phenomenology and dynamics, Light-front Fock-state wavefunctions provide a frame-independent representation of hadrons in terms of…

Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…

Restricted open-shell Hartree-Fock (ROHF) theory is formulated as a projected self-consistent unrestricted HF (UHF) model by mathematically constraining spin density eigenvalues. The resulting constrained UHF (CUHF) wave function is…

In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field…