Related papers: Data-driven Refinement of Electronic Energies from…
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,…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses…
A theory is developed for the evolution of the non-equilibrium distribution of quasiparticles when the scattering rate decreases due to particle collisions. We propose a "modified one-collision approximation" which is most effective for…
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…
We discuss how semidefinite programming can be used to determine the second-order density matrix directly through a variational optimization. We show how the problem of characterizing a physical or N -representable density matrix leads to…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Many applications of quantum simulation require to prepare and then characterize quantum states by performing an efficient partial tomography to estimate observables corresponding to $k$-body reduced density matrices ($k$-RDMs). For…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
A new multidimensional simulation code for relativistic two-fluid electrodynamics (RTFED) is described. The basic equations consist of the full set of Maxwell's equations coupled with relativistic hydrodynamic equations for separate two…
Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
In order to extend the density-matrix renormalization-group (DMRG) method to two-dimensional systems, we formulate two alternative methods to prepare the initial states. We find that the number of states that is needed for accurate energy…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…