Related papers: Accelerating Hartree--Fock exchange calculation us…
The higher-order gas-kinetic scheme for solving the Navier-Stokes equations has been studied in recent years. In addition to the use of higher-order reconstruction techniques, many terms are used in the Taylor expansion of the gas…
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach,…
Within the Hartree-Fock approximation the ground state of the composite fermion metal is found. We observe that the single-particle energy spectrum is dominated by the logarithmic interaction exchange term which leads to an infinite jump of…
We introduce the fermionized time-dependent Hartree-Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact…
A potential approach for demonstrating quantum advantage is using quantum computers to simulate fermionic systems. Quantum algorithms for fermionic system simulation usually involve the Hamiltonian evolution and measurements. However, in…
We extent the recently developed Multi-Layer Multi-Configuration Time-Dependent Hartree method for Bosons (ML-MCTDHB) for simulating the correlated quantum dynamics of bosonic mixtures to the fermionic sector and establish a unifying…
Background: The Hartree-Fock mean-field approximation is standard in combination with energy density functionals (EDF) that account for some dynamical correlations. Breaking and restoring the symmetries of the system allow for the inclusion…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Time-dependent Hartree-Fock (TDHF) theory has been a powerful tool in describing a variety of complex nuclear dynamics microscopically without empirical parameters. In this contribution, recent advances in nuclear dynamics studies with TDHF…
Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations…
These are the lecture notes used in the course Understanding Quantum Chemistry for 1st year master chemistry at the Vrije Universiteit Amsterdam. The schedule is 2 weeks on HF and 2 weeks on DFT, which provides a quite rough ride for the…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Lattice QCD calculations have been conducted using large-scale classical computers based on the Lagrangian formalism of field theory for the past 40 years. On the other hand, the advent of quantum computers has brought increasing attention…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…