Real-time quantum chemistry

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU–GPU Computing Platform

(2012) Xin Wu et al.   Journal of Chemical Theory and Computation

Interactive quantum chemistry: A divide-and-conquer ASED-MO method

(2012) Mäel Bosson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Relativistic Pseudopotentials: Their Development and Scope of Applications

(2011) Michael Dolg et al.   CHEMICAL REVIEWS

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

(2011) Moritz P. Haag et al.   CHEMPHYSCHEM

The Pseudopotential Approximation in Electronic Structure Theory

(2011) Peter Schwerdtfeger   CHEMPHYSCHEM

Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence

(2011) Yan Alexander Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

(2011) Graham D. Fletcher et al.   Journal of Chemical Theory and Computation

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

(2011) Nathan Luehr et al.   Journal of Chemical Theory and Computation

Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

(2011) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

Interactive physically-based structural modeling of hydrocarbon systems

(2011) Mael Bosson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

(2010) Maren Podewitz et al.   FARADAY DISCUSSIONS

On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

(2010) Brett I. Dunlap et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An efficient density-functional-theory force evaluation for large molecular systems

(2010) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

(2010) Xiangqian Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

(2010) Elias Rudberg et al.   Journal of Chemical Theory and Computation

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ERI sorting for emerging processor architectures

(2009) Tirath Ramdas et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Haptic quantum chemistry

(2009) Konrad H. Marti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

On ERI sorting for SIMD execution of large-scale Hartree–Fock SCF

(2008) Tirath Ramdas et al.   COMPUTER PHYSICS COMMUNICATIONS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices

(2008) Stinne Høst et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Massively Multicore Parallelization of Kohn−Sham Theory

(2008) Philip Brown et al.   Journal of Chemical Theory and Computation

Accelerating Density Functional Calculations with Graphics Processing Unit

(2008) Koji Yasuda   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Parallel Fock matrix construction program for molecular orbital calculation-Specific computer with a hierarchical network

(2008) Hiroaki Umeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY