Related papers: Explicitly Correlated Gaussian Basis Approach to P…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
The field diffracted from a one-dimensional, coherently illuminated periodic structure at fractional Talbot distances can be described as a coherent sum of shifted units cells weighted by a set of phases given by quadratic Gauss sums. We…
We investigate the relationship between the gap between the energy of the ground state and the first excited state and the decay of correlation functions in harmonic lattice systems. We prove that in gapped systems, the exponential decay of…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
The relativistic approach to electroweak properties of two-particle composite systems developed previously is generalized here to the case of nonzero spin. This approach is based on the instant form of relativistic Hamiltonian dynamics. A…
A conformal gauge theory is used to describe and unify myriad electromechanical and magnetomechanical coupling effects observed in solid continua. Using a space-time pseudo-Riemannian metric in a finite-deformation setup and exploiting the…
Effective field theories (EFTs) organize the description of complex systems into an infinite sequence of decreasing importance. Predictions are made with a finite number of terms, which induces a truncation error that is often left…
The article encloses a new Fourier space method for rigorous optical simulation of 3D periodic dielectric structures. The method relies upon rigorous solution of Maxwell's equations in complex composite structures by the Generalized Source…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
We present the Composite Operator Method (COM) as a modern approach to the study of strongly correlated electronic systems, based on the equation of motion and Green's function method. COM uses propagators of composite operators as building…
A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (mGGA) exchange-correlation functionals by converting them into Laplacian-dependent functionals recently was developed by us and shown to be…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Recent experiments have demonstrated an interesting reaction on a gas-surface defined as epicatalysis. The non-equilibrium thermodynamic potentials were well described in a series of experiments. However the theoretical basis was not…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
(Presented at conference on Fundamental Problems in Physics - UMBC - June 1994) It is shown that among the orthogonal sets of EPR (completely entangled) states there is a unique basis (up to equivalence) that is a also a perfectly resolved…