Related papers: Full Configuration Interaction wave function as a …
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
For finite quantum many-particle systems modeled with say $m$ fermions in $N$ single particle states and interacting with $k$-body interactions ($k \leq m$), the wavefunction structure is studied using random matrix theory. Hamiltonian for…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
Feedback-based quantum algorithms have recently emerged as potential methods for approximating the ground states of Hamiltonians. One such algorithm, the feedback-based algorithm for quantum optimization (FALQON), is specifically designed…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…
When seeking a numerical representation of a quantum-mechanical multiparticle problem it is tempting to replace a singular short-range interaction by a smooth finite-range pseudopotential. Finite basis set expansions, e.g.~in Fock space,…
Quantum-enhanced sensing is commonly benchmarked using the quantum Fisher information (QFI), often interpreted as a direct indicator of achievable precision. However, this quantity acquires operational meaning only within a fully specified…
We introduce a new renormalisation scheme to construct the Landau quasiparticles of Fermi fluids. The scheme relies on an energy cutoff $\Lambda$ which removes the quasi-resonant couplings, enabling the dressing of the particles into…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where…
We introduce two-parameter classes of exactly-solvable novel systems whose Hamiltonian operators could be represented by tridiagonal symmetric matrices in some orthogonal bases. The associated wavefunction is written as point-wise…
It is known that a subset of fractional quantum Hall wave functions has been expressed as conformal field theory (CFT) correlators, notably the Laughlin wave function at filling factor $\nu=1/m$ ($m$ odd) and its quasiholes, and the…
In this paper we extend the local iterative Lie-Schwinger block-diagonalization method - introduced in [DFPR3] for quantum lattice systems with bounded interactions in arbitrary dimension- to systems with unbounded interactions, i.e.,…
A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces…
We construct a class of exact ground states for correlated electrons on pentagon chains in the high density region and discuss their physical properties. In this procedure the Hamiltonian is first cast in a positive semidefinite form using…