Related papers: Transcorrelated Methods Applied to Second Row Elem…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique is tailored to sample the Brillouin zone of magnetic…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
For the investigations of thermally activated magnetization reversal in systems of classical magnetic moments numerical methods are desirable. We present numerical studies which base on time quantified Monte Carlo methods where the…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Extensive calculations of the electric-dipole matrix elements in alkali-metal atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of…
Energy correlators are field-theoretically clean and phenomenologically valuable probes of QCD dynamics. We explore the possibility of using the information encoded in the energy correlators of a hadronically decaying electroweak vector…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…
We propose an extensive discussion on the homogenization and scattering analysis of second-order nonlinear metasurfaces. Our developments are based on the generalized sheet transition conditions (GSTCs) which are used to model the…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
In this paper, a new method is proposed to prove the superconvergence of both the Crouzeix-Raviart and Morley elements. The main idea is to fully employ equivalences with the first order Raviart-Thomas element and the first order…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
Peripheral heavy ion reactions at ultra relativistic energies have large angular momentum that can be studied via two particle correlations using the Differential Hanbury Brown and Twiss method. In the present work we analyze the…
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which…
We investigate nuclear matter on a cubic lattice. An exact thermal formalism is applied to nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin- and isospin-exchange interactions. We describe…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
Two-dimensional transition metal dichalcogenides (TMDC) have shown promise for various applications in optoelectronics and so-called valleytronics. Their operation and performance strongly depend on the stacking of individual layers. Here,…
We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the…