Related papers: Accelerating Hartree--Fock exchange calculation us…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
By introducing a density-dependent contact term, M3Y-type interactions applicable to the Hartree-Fock calculations are developed. In order to view basic characters of the interactions, we carry out calculations on the uniform nuclear matter…
We study the time evolution of a system of $N$ spinless fermions in $\mathbb{R}^3$ which interact through a pair potential, e.g., the Coulomb potential. We compare the dynamics given by the solution to Schr{\"o}dinger's equation with the…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Hamiltonian and Schrodinger evolution equations on finite-dimensional projective space are analyzed in detail. Hartree-Fock (HF) manifold is introduced as a submanifold of many electron projective space of states. Evolution equations, exact…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
Despite recent advances and focus on rigorous uncertainty quantification for microscopic models of quantum many-body systems, the uncertainty on the dynamics of those systems has been under-explored. To address this, we have used…
We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT)…
We introduce a new method to calculate Franck-Condon factors in polyatomic molecules that is based on the tomographic probability approach to quantum mechanics. This approach is implemented to calculate transition probabilities in various…
Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…
Simulating the time evolution of quantum field theories given some Hamiltonian $H$ requires developing algorithms for implementing the unitary operator e^{-iHt}. A variety of techniques exist that accomplish this task, with the most common…
An algorithm for separating the high- and low-frequency molecular dynamics modes in Hybrid Monte Carlo simulations of gauge theories with dynamical fermions is presented. The separation is based on splitting the pseudo-fermion action into…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
We investigate the role of deformation on the fusion probability around the barrier using the Time-Dependent Hartree-Fock theory with a full Skyrme force. We obtain a distribution of fusion probabilities around the nominal barrier due to…
Chemistry has a key role in the evolution of the interstellar medium (ISM), so it is highly desirable to follow its evolution in numerical simulations. However, it may easily dominate the computational cost when applied to large systems. In…