Related papers: Challenges for variational reduced-density-matrix …
In low $\gamma$ regimes the inevitable induced energy spread in combination with longitudinal dispersion during the drift through a transverse deflecting structure (TDS) can alter the phase space of the particle bunch to be characterized.…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
Ultrashort non-resonant electromagnetic pulses applied to effective one-electron systems may operate on the electronic state as a position or momentum translation operator. As derived here, extension to many-body correlated systems exposes…
Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…
We examine the feasibility of a simple description of Mn ions in III-V diluted magnetic semiconductors (DMSs) in terms of two species (components), motivated by the expectation that the Mn-hole exchange couplings are widely distributed,…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Questions surrounding the spatial disposition of particles in various condensed-matter systems continue to pose many theoretical challenges. This paper explores the geometric availability of amorphous many-particle configurations that…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
For states of quantum systems of $N$ particles with harmonic interactions we prove that each reduced density matrix $\rho$ obeys a duality condition. This condition implies duality relations for the eigenvalues $\lambda_k$ of $\rho$ and…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
Efficient design and performance of electrically actuated MEMS devices necessitate accurate estimation of electrostatic forces on the MEMS structures. This in turn requires thorough study of the capacitance of the structures and finally the…