The following pages link to Paul W. Ayers (Q339296):
Displaying 21 items.
- CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry (Q339298) (← links)
- The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix (Q626475) (← links)
- Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method (Q645137) (← links)
- Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions (Q645185) (← links)
- Assessment of the March-Santamaria kinetic energy pair-density functional (Q645186) (← links)
- Newton trajectories for finding stationary points on molecular potential energy surfaces (Q652713) (← links)
- Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system (Q839347) (← links)
- Fast marching method for calculating reactive trajectories for chemical reactions (Q882590) (← links)
- The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons (Q926935) (← links)
- A confined noninteracting many electron system: accurate corrections to a statistical model (Q973531) (← links)
- A perspective on the link between the exchange(-correlation) hole and dispersion forces (Q1028029) (← links)
- On the distribution of eigenvalues of grand canonical density matrices (Q1397452) (← links)
- A variational principle for the electron density using the exchange hole \& its implications for \(N\)-representability (Q1933196) (← links)
- Molecular alignment as a penalized permutation Procrustes problem (Q1945542) (← links)
- Variational density matrix optimization using semidefinite programming (Q2275551) (← links)
- On the impossibility of unambiguously selecting the best model for fitting data (Q2322236) (← links)
- \texttt{Procrustes}: a python library to find transformations that maximize the similarity between matrices (Q2695590) (← links)
- EXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMS (Q3010915) (← links)
- Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals (Q3438450) (← links)
- A physically motivated sparse cubature scheme with applications to molecular density-functional theory (Q3526025) (← links)
- Inductive proof of Borchardt's theorem (Q6189869) (← links)
