Related papers: Optimal damping algorithm for unrestricted Hartree…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
In quantum chemistry, self-consistent field (SCF) algorithms define a nonlinear optimization problem, with both continuous and discrete components. In this work, we derive Hartree-Fock-inspired SCF algorithms that can be exactly written as…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Automatic differentiation has become an important tool for optimization problems in computational science, and it has been applied to the Hartree-Fock method. Although the reverse-mode automatic differentiation is more efficient than the…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
Our previously developed Constrained-Pairing Mean-Field Theory (CPMFT) is shown to map onto an Unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation…
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
Optimal power flow (OPF) problems are non-convex and large-scale optimization problems with important applications in power networks. This paper proposes the scheduled-asynchronous algorithm to solve a distributed semidefinite programming…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree--Fock equations for atoms interacting both with each other and with an external potential. Our development…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Best rank-one approximation is one of the most fundamental tasks in tensor computation. In order to fully exploit modern multi-core parallel computers, it is necessary to develop decoupling algorithms for computing the best rank-one…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
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…