相关论文: Polarized Gaussian basis sets from one-electron io…
This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
A method for the generation of ultrarelativistic electron beams with high spin polarization is put forward, where a tightly-focused linearly-polarized ultraintense laser pulse interacts with a nonprepolarized transverse-size-tailored solid…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
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,…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We present a new kind of basis function for discretizing the Schr\"odinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a…
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…