Related papers: Overlapping fragments method for electronic struct…
We develop a parallel algorithm that calculates the exact partition function of a lattice polymer, by enumerating the number of conformations for each energy level. An efficient parallelization of the calculation is achieved by classifying…
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…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Grouping-based measurement strategies are widely used to reduce measurement complexity in near-term quantum algorithms. While these schemes have typically produced disjoint groups, recently this has been relaxed in what is known as…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-fault-tolerant quantum processors, but their lack of…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
We introduce a high-performance linear-scaling electronic structure method that employs chromatic superposition states (CSS) as a low-dimensional, high-fidelity representation, which can be orders of magnitude smaller than the full Hilbert…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We develop the connection between large deviation theory and more applied approaches to stochastic hybrid systems by highlighting a common underlying Hamiltonian structure. A stochastic hybrid system involves the coupling between a…
When two or more subsystems of a quantum system interact with each other they can become entangled. In this case the individual subsystems can no longer be described as pure quantum states. For systems with only 2 subsystems this…
We develop an efficient and robust approach to Hamiltonian identification for multipartite quantum systems based on the method of compressed sensing. This work demonstrates that with only O(s log(d)) experimental configurations, consisting…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
A domain decomposition method for the solution of general variable-coefficient elliptic partial differential equations on regular domains is introduced. The method is based on tessellating the domain into overlapping thin slabs or shells,…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…