Related papers: Self-Consistent Electron-Nucleus Cusp Correction f…
The impact of electron-capture (EC) cross sections on neutron-rich nuclei on the dynamics of core-collapse during infall and early post-bounce is studied performing spherically symmetric simulations in general relativity using a multigroup…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
We develop and implement a Gaussian approach to calculate partial cross-sections and asymmetry parameters for molecular photoionization. Optimal sets of complex Gaussian-type orbitals (cGTOs) are first obtained by non-linear optimization,…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the…
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
The evolution of the centre-of-mass wave-function for a mesoscopic particle according to the Schr\"odinger-Newton equation can be approximated by a harmonic potential, if the wave-function is narrow compared to the size of the particle. It…
We investigate the correlation effects on spin-orbit coupling (SOC) in a two-orbital Hubbard model on a square lattice by applying the variational Monte Carlo method. We consider an effective SOC constant $\lambda_{\text{eff}}$ in the…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Integration of electron spin resonance (ESR) in a scanning tunneling microscope (STM) has enabled an all-electrical control of atomic and molecular spins on solid surfaces with atomic-scale precision and energy resolution beyond thermal…
We study two Hamiltonian models, based on infrared approximations which render them solvable, in order to obtain an operator formulation of the soft-photon corrections to the scattering of a single electron, as given in Quantum…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those…
The two-dimensional Hubbard model is studied using the variational quantum Monte Carlo technique with Gutzwiller-type variational wave functions. In addition to the simple one-site correlated Gutzwiller wave function, we use a form with…
In recent years, the combination of precise quantum Monte Carlo (QMC) methods with realistic nuclear interactions and consistent electroweak currents, in particular those constructed within effective field theories (EFTs), has lead to new…