Related papers: Exact Exchange with Range-separated Algorithm for …
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
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…
The method for calculating the isotropic exchange interactions in the paramagnetic phase is proposed. It is based on the mapping of the high-temperature expansion of the spin-spin correlation function calculated for the Heisenberg model…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
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…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
Exact analytic expression is derived for the matrix elements of the Coulomb interaction in two dimensions in the form of a closed finite sum expression. The orthonormal complete set of eigenfunctions of the harmonic oscillator is used as…
We study dynamical decoupling in a multi-qubit setting, where it is combined with quantum logic gates. This is illustrated in terms of computation using Heisenberg interactions only, where global decoupling pulses commute with the…
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…
Quantum computers offer the potential to simulate nuclear processes that are classically intractable. With the goal of understanding the necessary quantum resources to realize this potential, we employ state-of-the-art…
We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The…
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
A mapping is made between fermion exchange and excluded volume in the quantum-classical isomorphism using polymer self-consistent field theory. Apart from exchange, quantum particles are known to be exactly representable in classical…
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the…
Most implementations of sampling algorithms for continuous distributions use floating-point numbers, which introduce round-off errors and approximations. These errors can be difficult to analyze, and can cause security issues when used in…