Related papers: Accelerating Hartree--Fock exchange calculation us…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We introduce a new method for deriving the time-dependent Hartree or Hartree-Fock equations as an effective mean-field dynamics from the microscopic Schroedinger equation for fermionic many-particle systems in quantum mechanics. The method…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…
This paper proposes an efficient algorithm for solving the Hartree--Fock equation combining a multilevel correction scheme with an adaptive refinement technique to improve computational efficiency. The algorithm integrates a multilevel…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
Condensed Fermi systems with an odd number of particles can be described by means of polarizing external fields having a time-odd character. We illustrate how this works for Fermi gases and atomic nuclei treated by density functional theory…
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…
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…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…