Related papers: Experiment and Theory in Computations of the He At…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
We present the covariance analysis of two successful nuclear energy density functionals, (i) a non-relativistic Skyrme functional built from a zero-range effective interaction, and (ii) a relativistic nuclear energy density functional based…
We propose a new quantum computational way of obtaining a ground-state energy and expectation values of observables of interacting Hamiltonians. It is based on the combination of the adiabatic quantum evolution to project a ground state of…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
Following the ideas behind the Feynman approach, a variational wave function is proposed for the Fr\"ohlich model. It is shown that it provides, for any value of the electron-phonon coupling constant, an estimate of the polaron ground state…
A variational treatment for a two-electron quantum dot (the artificial helium atom) is proposed which leads to exact answer for the ground state energy. Depending on the magnetic field value the singlet-triplet and triplet-triplet…
We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
We introduce a hybrid high-order method for approximating the ground state of the nonlinear Gross--Pitaevskii eigenvalue problem. Optimal convergence rates are proved for the ground state approximation, as well as for the associated…
Partitioning of helium atom's correlation energy into radial and angular contributions, although of fundamental interest, has eluded critical scrutiny. Conventionally, radial and angular correlation energies of helium atom are defined for…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
We critically examine the current status of theoretical calculations of the energies, the fine structure, and the isotope shift of the lowest-lying states of helium, searching for unresolved discrepancies with experiments. Calculations are…
In order to appreciate how well off we mathematicians and scientists are today, with extremely fast hardware and lots and lots of memory, as well as with powerful software, both for numeric and symbolic computation, it may be a good idea to…
We consider asymptotics of the ground state energy of heavy atoms and molecules in the self-generatedl magnetic field. Namely, we consider $$H=((D-A)\cdot\boldsymbol{\sigma})^2-V$$ with $$V=\sum_{1\le m\le M} \frac{Z_m}{|x-y_m|}$$ and a…
We present a symmetry-projected configuration mixing scheme to describe ground and excited states, with well defined quantum numbers, of the two-dimensional Hubbard model with nearestneighbor hopping and periodic boundary conditions.…
The electron-electron correlation term in two-atomic collision is the most important, most difficult term to obtain the effective interatomic potential. Generally the H and H collision is a four center problem. It is extremely difficult to…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…