Related papers: Advances in Approximate Natural Orbital Functional…
We describe the dynamics of a single fermion in a dispersionless band coupled to the 2+1 dimensional conformal field theory (CFT) describing the quantum phase transition of a bosonic order parameter with N components. The fermionic spectral…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Quantum chemistry is a key target for quantum computing, but benchmarking quantum algorithms for large molecular systems remains challenging due to the lack of exactly solvable yet structurally realistic models. In particular, molecular…
Nonuniform Fourier data are routinely collected in applications such as magnetic resonance imaging, synthetic aperture radar, and synthetic imaging in radio astronomy. To acquire a fast reconstruction that does not require an online inverse…
We present efficient algorithms for computing the $N$-point correlation functions (NPCFs) of random fields in arbitrary $D$-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences, and provide a…
Representing fermionic wavefunctions efficiently is a central problem in quantum physics, chemistry and materials science. In this work, we introduce a universal and exact representation of continuous antisymmetric functions by lifting them…
In this Review, the theory and applications of optical micro and nanoresonators are presented from the underlying concept of their natural resonances, the so-called quasi-normal modes (QNMs). The latter are the basic constituents governing…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
We derive the secular evolution of the orbital elements of a stellar-mass object orbiting a spinning massive black hole. We use the post-Newtonian approximation in harmonic coordinates, with test-body equations of motion for the…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
We present diagrammatic approximations to the spin dynamics of the 2d Heisenberg antiferromagnet for all temperatures, employing an auxiliary-fermion representation. The projection onto the physical subspace is effected by introducing an…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
Neural operators improve conventional neural networks by expanding their capabilities of functional mappings between different function spaces to solve partial differential equations (PDEs). One of the most notable methods is the Fourier…
The rotating nuclei represent one of most interesting subjects for theoretical and experimental studies. They open a new dimension of nuclear landscape, namely, spin direction. Contrary to the majority of nuclear systems, their properties…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…