Related papers: Automatic Differentiation for the Direct Minimizat…
Alternating-Current Optimal Power Flow (AC-OPF) is an optimization problem critical for planning and operating the power grid. The problem is traditionally formulated using only continuous variables. Typically, control devices with…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
Numerous Optimization Algorithms have a time-varying update rule thanks to, for instance, a changing step size, momentum parameter or, Hessian approximation. In this paper, we apply unrolled or automatic differentiation to a time-varying…
We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In…
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…
The Harmonic Balance-Alternating Frequency-Time domain (HB-AFT) method is extensively employed for dynamic response analysis of nonlinear systems. However, its application to high-dimensional complex systems is constrained by the manual…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We present a simple yet powerful framework for solving inverse problems by leveraging automatic differentiation. Our method is broadly applicable whenever a smooth cost function can be defined near the true solution, and a numerical…
Automatic differentiation is a technique which allows a programmer to define a numerical computation via compositions of a broad range of numeric and computational primitives and have the underlying system support the computation of partial…
Automatic differentiation, also known as backpropagation, AD, autodiff, or algorithmic differentiation, is a popular technique for computing derivatives of computer programs accurately and efficiently. Sometimes, however, the derivatives…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
Using properties of harmonic functions in multidimensional space, we transform the Hartree-Fock eigenvalue problem into a more tractable eigenvalue problem in which the Laplacian is eliminated. This new formulation may facilitate the…
Spin-projected Hartree-Fock is introduced as a particle-hole excitation ansatz over a symmetry-adapted reference determinant. Remarkably, this expansion has an analytic expression that we were able to decipher. While the form of the…
Controlling the evolution of nonequilibrium systems to minimize dissipated heat or work is a key goal for designing nanodevices, both in nanotechnology and biology. Progress in computing optimal protocols has thus far been limited to either…
Shape optimization approaches to inverse design offer low-dimensional, physically-guided parameterizations of structures by representing them as combinations of shape primitives. However, on discretized rectilinear simulation grids,…