A Domain-Specific Compiler for a Parallel Multiresolution Adaptive Numerical Simulation Environment

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A Further Study of Linux Kernel Hugepages on A64FX with FLASH, an Astrophysical Simulation Code

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A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

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A Pipelined and Parallel Architecture for Quantum Monte Carlo Simulations on FPGAs

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A computational investigation of cation ordering phenomena in the binary spinel system MgAl2O4-FeAl2O4

A many-body perturbation theory and coupled cluster study of the water dimer

A massively parallel multireference configuration interaction program: The parallel COLUMBUS program

A new implementation of dynamic polarizability evaluation using a multi-resolution multi-wavelet basis set

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A parallel implementation of the COLUMBUS multireference configuration interaction program

A performance optimization framework for compilation of tensor contraction expressions into parallel

A systematic ab initio investigation of the open and ring structures of ozone

Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Lin clusters

Ab initio study of hydrogen abstraction reactions on toluene and tetralin

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

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Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons

An ab initio distributed multipole study of the electrostatic potential around an undecapeptide cyclosporin derivative and a comparison with point charge electrostatic models

An accurate variational wave function for lithium hydride

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Analytical gradient evaluation in coupled-cluster theory

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Analytical optimization of nanocomposite surface-enhanced Raman spectroscopy/scattering detection in microfluidic separation devices

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Approaches to large-scale parallel self-consistent field calculations

Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

Basis set limit Hartree-Fock and density functional theory response property evaluation by multiresolution multiwavelet basis

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Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

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Computational chemistry at the petascale: Are we there yet?

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Computational prediction of alpha/beta selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers.

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Computational study of the structure, dynamics, and photophysical properties of conjugated polymers and oligomers under nanoscale confinement.

scientific article published in April 2005

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom

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Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Super fluid Fermi Systems in Large Boxes

Design decisions in the pipelined architecture for Quantum Monte Carlo simulations

Developing a Computational Chemistry Framework for the Exascale Era

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Dirac-Fock calculations on molecules in an adaptive multiwavelet basis

scientific article published on 01 December 2019

Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains

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Electronic Transport in Individual Carbon Nanotubes and Nanotube Networks by Scanning Probe Microscopy

Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations

Excited state quantum-classical molecular dynamics

FPGA acceleration of a quantum Monte Carlo application

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Fast multiresolution methods for density functional theory in nuclear physics

From Molecular Dynamics to Oceanography - Ookami Graduate Students Porting and Tuning Science Codes for A64FX

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Full CI calculations on BH, H2O, NH3, and HF

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Full CI results for Be2 and (H2)2 in large basis sets

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Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium

Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium

HASPRNG: Hardware Accelerated Scalable Parallel Random Number Generators

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Hardware accelerated Scalable Parallel Random Number Generators for Monte Carlo methods

High Performance Computational Chemistry; NWChem and Fully Distributed Parallel Applications

High performance computational chemistry: An overview of NWChem a distributed parallel application

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High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors

High-order electron-correlation methods with scalar relativistic and spin-orbit corrections

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Hydrogenic ions in an attosecond laser

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Implementation of Hardware-Accelerated Scalable Parallel Random Number Generators

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Kinetic analysis of the pyrolysis of phenethyl phenyl ether: computational prediction of alpha/beta-selectivities.

scientific article published on 9 November 2007

Krylov subspace accelerated inexact Newton method for linear and nonlinear equations.

scientific article published in February 2004

Ligand-induced dependence of charge transfer in nanotube-quantum dot heterostructures

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Liquid water

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MADNESS applied to density functional theory in chemistry and nuclear physics

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

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MRA and low-separation rank approximation with applications to quantum electronics structures computations

Model-Driven SIMD Code Generation for a Multi-resolution Tensor Kernel

Multiresolution computational chemistry

Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory.

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Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange.

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Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response

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Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations

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Multiresolution quantum chemistry: basic theory and initial applications

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NWChem: Past, present, and future

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New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors

On fusing recursive traversals of K-d trees

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Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets

Parallel computational chemistry made easier: The development of NWChem

article by D. E. Bernholdt et al published 25 February 1995 in International Journal of Quantum Chemistry

Parallel computing in quantum chemistry — Message passing and beyond for a general ab initio program system

Performance and experience with LAPI-a new high-performance communication library for the IBM RS/6000 SP

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

scientific article published on 01 November 2018

Portable tools and applications for parallel computers

Poster reception---A reconfigurable supercomputing library for accelerated parallel lagged-Fibonacci pseudorandom number generation

Poster reception---Reconfigurable accelerator for quantum Monte Carlo simulations in N-body systems

Programmability of the HPCS Languages: A case study with a quantum chemistry kernel

Promise and challenge of high-performance computing, with examples from molecular modelling.

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Publisher's Note: Attosecond electron dynamics: A multiresolution approach [Phys. Rev. A85, 033403 (2012)]

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Quantitative Analysis of Electronic Properties of Carbon Nanotubes by Scanning Probe Microscopy: From Atomic to Mesoscopic Length Scales

scientific article published on 06 December 2004

Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers

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Quantum Monte Carlo calculations on Be and LiH

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Quantum mechanics---Science at the petascale

Response to "Comment on 'Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set'" [J. Chem. Phys. 140, 177103 (2014)].

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Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set.

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Solving PDEs in irregular geometries with multiresolution methods I: Embedded Dirichlet boundary conditions

Special Issue on Emerging Architectures in Computational Chemistry

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Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes

scientific article published on 24 October 2018

Structural Characteristics, Population Analysis, and Binding Energies of [An(NO3)]2+ (with An = Ac to Lr)

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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

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The International Exascale Software Project roadmap

The binding energies of small Be clusters

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The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations

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Theoretical photoelectron spectroscopy of the nitrite ion

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Third‐order MBPT gradients

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Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms

Toward high-performance computational chemistry: II. A scalable self-consistent field program