Related papers: Arbitrarily Precise Quantum Alchemy
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach,…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…
Quantum Monte Carlo (QMC) and Maximum Entropy (ME) techniques are used to study the spectral function $A({\bf p},\omega)$ of the one band Hubbard model in strong coupling including a next-nearest-neighbor electronic hopping with amplitude…
A long-wavelength, low energy hamiltonian is derived to describe the dynamic of a single hole in a quantum antiferromagnet in two or higher spatial dimensions. In this {\em exactly solvable} limit a {\em new} kind of symmetry is important…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
We discuss the implications of using an intrinsic Hamiltonian in theories without particle-number conservation, e.g., the Hartree-Fock-Bogoliubov approximation, where the Hamiltonian's particle-number dependence leads to discrepancies if…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We propose a modified procedure for extracting the numerical value for the strong coupling constant $\alpha_s$ from the $\tau$ lepton hadronic decay rate into non-strange particles in the vector channel. We employ the concept of the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
The real time evolution of quantum field theory models can be calculated order by order in perturbation theory. For $\lambda \phi^4$ models, the perturbative series have a zero radius of convergence which in part motivated the design of…
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
The present calculations in perturbative QCD reach the order $\alpha_s^4$ for several correlators calculated to five loops, and the huge computational difficulties make unlikely the full six-loop calculation in the near future. This…
Arrow diagram (AD) method (L. Kantorovich and B. Zapol, J. Chem. Phys. \textbf{96}, 8420 (1992); \emph{ibid}, 8427) provides a convenient means of systematic calculation of arbitrary matrix elements, $<\Psi|\hat{O}|\Psi>$, of symmetrical…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…