Related papers: Machine learning optimization of the collocation p…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
We propose a data-driven approach using a Restricted Boltzmann Machine (RBM) to solve the Schr\"odinger equation in configuration space. Traditional Configuration Interaction (CI) methods construct the wavefunction as a linear combination…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
We introduce a new iterative method to recover a real compact supported potential of the Schr\"odinger operator from their fixed angle scattering data. The method combines a fixed point argument with a suitable approximation of the…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We study the long-time behavior of the (critical) Kohn--Sham equation in two and three dimensions, i.e.,\[ \mathrm{i} \partial_t {\gamma} = \Big[-\frac{1}{2}\Delta + \lambda \, |\cdot|^{-1} \ast \rho_{{\gamma}} + \mu \,…
B-spline collocation techniques have been applied to Schr\"odinger's equation since the early 1970s, but one aspect that is noticeably missing from this literature is the use of Gaussian points (i.e., the zeros of Legendre polynomials) as…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
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…
The Helmholtz equation is a prototypical model for time-harmonic wave propagation. Numerical solutions become increasingly challenging as the wave number $k$ grows, due to the equation's elliptic yet noncoercive character and the highly…
While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
The Schrodinger equation is a mathematical equation describing the wave function's behavior in a quantum-mechanical system. It is a partial differential equation that provides valuable insights into the fundamental principles of quantum…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…