Related papers: Accelerating Hartree-Fock and Density Functional T…
We describe an efficient algorithm for computing the matrix vector products that appear in the numerical resolution of boundary integral equations in 2 space dimension. This work is an extension of the so-called Sparse Cardinal Sine…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with…
We develop a method to reconstruct, from measured displacements of an underlying elastic substrate, the spatially dependent forces that cells or tissues impart on it. Given newly available high-resolution images of substrate displacements,…
We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…
The tree code for the approximate evaluation of gravitational forces is extended and substantially accelerated by including mutual cell-cell interactions. These are computed by a Taylor series in Cartesian coordinates and in a completely…
The recursive polynomial expansion for construction of a density matrix approximation with rigorous error control [J. Chem. Phys. 128, 074106 (2008)] is implemented in the quantum chemistry program Ergo [SoftwareX 7, 107 (2018)] using the…
Configuration-space matrix elements of N-body potentials arise naturally and ubiquitously in the Ritz-Galerkin solution of many-body quantum problems. For the common specialization of local, finite-range potentials, we develop the eXact…
This work proposes an efficient numerical approach for compressing a high-dimensional discrete distribution function into a non-negative tensor train (NTT) format. The two settings we consider are variational inference and density…
The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
This work was originally published by the author in 1999 in a book [1] and later became part of the author's doctoral thesis in 1999 [2]. Since the original language of these works is not English, the author provides a translation of the…
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened interactions. We employ the resulting term in a fully…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
Recent measurements of the force versus extension curves in stretched single stranded DNA, under conditions where the hydrogen bonding between complementary bases is inhibited, provide a new handle for the study of self-avoiding effects in…
We apply the Tensor-Backflow method to investigate the Fermi-Hubbard model on two-dimensional lattices up to 256 sites, exploring various interaction strengths $U$, electron fillings $n$, next-nearest-neighbor hopping $t'$, and boundary…
We use the method of Lightcone Conformal Truncation (LCT) to obtain form factors and spectral densities of local operators $\mathcal{O}$ in $\phi^4$ theory in two dimensions. We show how to use the Hamiltonian eigenstates from LCT to obtain…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…