Related papers: Encoding electronic ground-state information with …
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into $N$ basis states and then encoding them with qubit computational basis. Unary encoding and the more compact binary/Gray encoding are the…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
We propose a scheme for a ground-code measurement-based quantum computer, which enjoys two major advantages. First, every logical qubit is encoded in the gapped degenerate ground subspace of a spin-1 chain with nearest-neighbor two-body…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
We discuss a method based on sampling minimally entangled typical thermal states (METTS) that can simulate finite temperature quantum systems with a computational cost comparable to ground state DMRG. Detailed implementations of each step…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Variational quantum algorithms (VQAs), as one of the most promising routes in the noisy intermediate-scale quantum (NISQ) era, offer various potential applications while also confront severe challenges due to near-term quantum hardware…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Due to the limitations of present-day quantum hardware, it is especially critical to design algorithms that make the best possible use of available resources. When simulating quantum many-body systems on a quantum computer, straightforward…
We present a novel scheme for data processing which is well-suited for implementation at the nanometer scale. The logic circuits comprise two-state cellular units which are driven by externally applied updates, in contrast to earlier…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…