Related papers: Rigorous Formalization of Orbital Functionals: Add…
The nonlinear geometry of operator spaces has recently started to be investigated. Many notions of nonlinear embeddability have been introduced so far, but, as noticed before by other authors, it was not clear whether they could be…
We give an explicit formula, as a formal differential operator, for quantum microformal morphisms of (super)manifolds that we introduced earlier. Such quantum microformal morphisms are essentially oscillatory integral operators or Fourier…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We study static correlation and delocalisation errors and show that even methods with good energies can yield significant delocalization errors that affect the density, leading to large errors in predicting {\em e.g.} dipole moments. We…
The extremal functional method determines approximate solutions to the constraints of crossing symmetry, which saturate bounds on the space of unitary CFTs. We show that such solutions are characterized by extremality conditions, which may…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
This paper discusses Hamel's formalism and its applications to structure-preserving integration of mechanical systems. It utilizes redundant coordinates in order to eliminate multiple charts on the configuration space as well as nonphysical…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The monograph offers a coherent and self-contained treatment of massless (ladder) representations of the conformal group U(2,2) and their restriction to the de Sitter group Sp(2,2), combining rigorous representation-theoretic analysis with…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The SL(2,R) invariant Hamiltonian systems are discussed within the frame- work of the orbit method. It is shown that both dynamics and symmetry trans- formations are globally well-defined on phase space. The flexibility in the choice of…
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
This work is a contribution to the area of Strict Quantization (in the sense of Rieffel) in the presence of curvature and non-Abelian group actions. More precisely, we use geometry to obtain explicit oscillatory integral formulae for…
We prove functional limits theorems for the occupation time process of a system of particles moving independently in $R^d$ according to a symmetric $\alpha$-stable L\'evy process, and starting off from an inhomogeneous Poisson point measure…