Related papers: Variational approach for the electronic structure …
The reduced density matrix (RDM) is crucial in quantum many-body systems for understanding physical properties, including all local physical quantity information. This study aims to minimize various error constraints that causes challenges…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
The article introduces efficient quantum state tomography schemes for qutrits and entangled qubits subject to pure decoherence. We implement the dynamic state reconstruction method for open systems sent through phase-damping channels which…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
In molecular reactions at the microscopic level the appearance of resonances has an important influence on the reactivity. It is important to predict when a bound state transitions into a resonance and how these transitions depend on…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
We introduce an analytical iterative method, the density matrix recursion method, to generate arbitrary reduced density matrices of superpositions of short-range dimer coverings on periodic or non-periodic quantum spin-1/2 ladder lattices,…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…
We present a constructive solution to the N-representability problem---a full characterization of the conditions for constraining the two-electron reduced density matrix (2-RDM) to represent an N-electron density matrix. Previously known…
In the framework of the Heisenberg picture, an alternative derivation of the reduced density matrix of a driven dissipative quantum harmonic oscillator as the prototype of an open quantum system is investigated. The reduced density matrix…
The space- and temperature-dependent electron distribution $n(r,T)$ determines optoelectronic properties of disordered semiconductors. It is a challenging task to get access to $n(r,T)$ in random potentials, avoiding the time-consuming…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
Based on the fact that the Hamiltonians of the Coulomb many-particle systems are always factorized we develop the two different approaches for analytical solution of the Schr\"{o}dinger equation written for arbitrary few- and many-particle…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements $f(H)_{ij}$ decay rapidly…
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…
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle…
The electronic structure of nanoscale moieties (such as molecules and quantum dots) governs the properties and performance of the bottom-up fabricated devices based on their assemblies. Accordingly, simple and faster experimental methods…