Related papers: Machine learning optimization of the collocation p…
A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…
In this paper, we present the Stroboscopic Averaging Method (SAM), recently introduced in [7,8,10,12], which aims at numerically solving highly-oscillatory differential equations. More specifically, we first apply SAM to the Schr\"odinger…
A space-time collocation method (STCM) using asymptotically-constant basis functions is proposed and applied to the quantum Hamiltonian constraint for a loop-quantized treatment of the Schwarzschild interior. Canonically, these descriptions…
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I.…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
In this paper, we present an advanced analysis of near optimal algorithms that use limited space to solve the frequency estimation, heavy hitters, frequent items, and top-k approximation in the bounded deletion model. We define the family…
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
We propose a machine learning method to solve Schrodinger equations for a Hamiltonian that consists of an unperturbed Hamiltonian and a perturbation. We focus on the cases where the unperturbed Hamiltonian can be solved analytically or…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We construct an algorithm for implementing the discrete wavelet transform by means of matrices in SO_2(R) for orthonormal compactly supported wavelets and matrices in SL_m(R), m > = 2, for compactly supported biorthogonal wavelets. We show…
Physics-informed neural networks (PINNs) provide a means of obtaining approximate solutions of partial differential equations and systems through the minimisation of an objective function which includes the evaluation of a residual function…
Hard combinatorial optimization problems, often mapped to Ising models, promise potential solutions with quantum advantage but are constrained by limited qubit counts in near-term devices. We present an innovative quantum-inspired framework…
We explore the possibility of adding complex absorbing potential at the boundaries when solving the one-dimensional real-time Schr\"odinger evolution on a grid using a quantum computer with a fully quantum algorithm described on a $n$ qubit…
We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing…
We study effects of a bounded and compactly supported perturbation on multi-dimensional continuum random Schr\"odinger operators in the region of complete localisation. Our main emphasis is on Anderson orthogonality for random Schr\"odinger…
Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…