Related papers: A Parallel Orbital-Updating Approach for Electroni…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
In this paper, we propose an iterative algorithm using polar decomposition to approximate a channel characterized by a single unitary matrix based on input-output quantum state pairs. In limited data, we state and prove that the optimal…
For large-scale eigenvalue problems requiring many mutually orthogonal eigenvectors, traditional numerical methods suffer substantial computational and communication costs with limited parallel scalability, primarily due to explicit…
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…
In this work, we consider a rational approximation of the exponential function to design an algorithm for computing matrix exponential in the Hermitian case. Using partial fraction decomposition, we obtain a parallelizable method, where the…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
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…
We introduce a new iterative method for computing solutions of elliptic equations with random rapidly oscillating coefficients. Similarly to a multigrid method, each step of the iteration involves different computations meant to address…
We describe how long-term solar system orbit integration could be implemented on a parallel computer. The interesting feature of our algorithm is that each processor is assigned not to a planet or a pair of planets but to a time-interval.…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
We present a novel numerical method to calculate periodic orbits for dynamical systems by an iterative process which is based directly on the action integral in classical mechanics. New solutions are obtained for the planar motion of three…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…