Related papers: Efficient calculation of electronic structure usin…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Electronic structures of superconducting ternaries: La3Ni4Si4, La3Ni4Ge4, La3Pd4Si4, La3Pd4Ge4, and their non-superconducting counterpart, La3Rh4Ge4, have been calculated employing the full-potential local-orbital method within the density…
We calculate the charge form factor and the longitudinal structure function for $^{16}$O and compare with the available experimental data, up to a momentum transfer of 4 fm$^{-1}$. The ground state correlations are generated using the…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…
We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
Product formula methods, particularly the second-order Suzuki decomposition, are an important tool for simulating quantum dynamics on quantum computers due to their simplicity and unitarity preservation. While higher-order schemes have been…