The Journal of Chemical Physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 3, p. 031101

An atomic-orbital (AO) reformulation of the random-phase approximation (RPA) correlation energy is presented allowing to reduce the steep computational scaling...

EXCHANGE-CORRELATION ENERGY | MATRIX | WAVE-FUNCTIONS | BORON | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | METALLIC SURFACE | NONCOVALENT INTERACTIONS | GAUSSIAN-BASIS SETS | Approximation | Basis functions | Computer simulation | Mathematical analysis | Scaling | Laplace transforms | Personal computers | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | METRICS | RESOLUTION | ATOMS | FUNCTIONS | LAPLACE TRANSFORMATION | ELECTRON CORRELATION | RANDOM PHASE APPROXIMATION

EXCHANGE-CORRELATION ENERGY | MATRIX | WAVE-FUNCTIONS | BORON | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | METALLIC SURFACE | NONCOVALENT INTERACTIONS | GAUSSIAN-BASIS SETS | Approximation | Basis functions | Computer simulation | Mathematical analysis | Scaling | Laplace transforms | Personal computers | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | METRICS | RESOLUTION | ATOMS | FUNCTIONS | LAPLACE TRANSFORMATION | ELECTRON CORRELATION | RANDOM PHASE APPROXIMATION

Journal Article

Nature Communications, ISSN 2041-1723, 09/2015, Volume 6, Issue 1, p. 8508

Hydrogen evolution from photocatalytic reduction of water holds promise as a sustainable source of carbon-free energy. Covalent organic frameworks (COFs)...

SYSTEM | DESIGNED SYNTHESIS | CATALYSIS | POLYMERS | EVOLUTION | GAS-STORAGE | MULTIDISCIPLINARY SCIENCES | CONSTRUCTION | CARBON NITRIDE | WATER

SYSTEM | DESIGNED SYNTHESIS | CATALYSIS | POLYMERS | EVOLUTION | GAS-STORAGE | MULTIDISCIPLINARY SCIENCES | CONSTRUCTION | CARBON NITRIDE | WATER

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2017, Volume 13, Issue 7, p. 3153

We present a parallel integral algorithm for two-electron contributions occurring in Hartree–Fock and hybrid density functional theory that allows for a strong...

Central processing units--CPUs | Basis functions | Quantum numbers | Mathematical analysis | Integrals | Graphics processing units | Parallel processing | Scaling | Density functional theory

Central processing units--CPUs | Basis functions | Quantum numbers | Mathematical analysis | Integrals | Graphics processing units | Parallel processing | Scaling | Density functional theory

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2712

We present an extension of our graphics processing units (GPU)-accelerated quantum chemistry package to employ OpenCL compute kernels, which can be executed on...

Quantum chemistry | Mathematical analysis | Graphics processing units | Density functional theory | Graphics boards

Quantum chemistry | Mathematical analysis | Graphics processing units | Density functional theory | Graphics boards

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 12/2018, Volume 149, Issue 24, p. 244111

We present an atomic orbital formalism to obtain analytical gradients within the random phase approximation for calculating first-order properties. Our...

EXCHANGE-CORRELATION ENERGY | GEOMETRIES | QUANTUM-CHEMISTRY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | AUXILIARY BASIS EXPANSIONS | DERIVATIVES | MOLECULES | Electronic structure | Approximation | Basis functions | Mathematical analysis | Formalism | Nuclei

EXCHANGE-CORRELATION ENERGY | GEOMETRIES | QUANTUM-CHEMISTRY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | AUXILIARY BASIS EXPANSIONS | DERIVATIVES | MOLECULES | Electronic structure | Approximation | Basis functions | Mathematical analysis | Formalism | Nuclei

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 4, p. 044101

We introduce tight upper bounds for a variety of integrals appearing in electronic structure theories. These include electronic interaction integrals involving...

CHEMISTRY, PHYSICAL | HARTREE-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Basis functions | Quantum chemistry | Numerical methods | Error functions | Operators (mathematics) | Kernels | Organic chemistry | Electronic structure | Partitioning | Mathematical analysis | Upper bounds | Integrals | Quantum mechanics | Angular momentum | Density functional theory | Electrons

CHEMISTRY, PHYSICAL | HARTREE-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Basis functions | Quantum chemistry | Numerical methods | Error functions | Operators (mathematics) | Kernels | Organic chemistry | Electronic structure | Partitioning | Mathematical analysis | Upper bounds | Integrals | Quantum mechanics | Angular momentum | Density functional theory | Electrons

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 14, p. 144101

We introduce both rigorous and non-rigorous distance-dependent integral estimates for four-center two-electron integrals derived from a distance-including...

CHEMISTRY, PHYSICAL | EXCHANGE | HARTREE-FOCK | FUNCTIONALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Operators (mathematics) | Screening | Functionals | Upper bounds | Integrals | Estimates | Charge distribution | Electrons

CHEMISTRY, PHYSICAL | EXCHANGE | HARTREE-FOCK | FUNCTIONALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Operators (mathematics) | Screening | Functionals | Upper bounds | Integrals | Estimates | Charge distribution | Electrons

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 20, p. 204107

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements...

CONVERGENCE ACCELERATION | DATABASE | GAUSSIAN-BASIS | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | METALLIC SURFACE | FORCES | RANDOM-PHASE-APPROXIMATION | Density functional theory | Correlation | Approximation | Mathematical analysis | Exchange schemes

CONVERGENCE ACCELERATION | DATABASE | GAUSSIAN-BASIS | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | METALLIC SURFACE | FORCES | RANDOM-PHASE-APPROXIMATION | Density functional theory | Correlation | Approximation | Mathematical analysis | Exchange schemes

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2009, Volume 113, Issue 43, pp. 11734 - 11741

A systematic study of the convergence of QM/MM results with respect to the chosen size of the QM region is presented for two examples of peptidic systems. For...

ENZYMATIC-REACTIONS | QUANTUM-MECHANICAL METHODS | MOLECULAR-ORBITAL METHODS | TRIOSEPHOSPHATE ISOMERASE | CHORISMATE MUTASE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERASE PHOSPHOGLYCOLOHYDROXAMATE COMPLEX | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | 1ST-ROW ELEMENTS | FAST MULTIPOLE METHOD | BASIS-SETS | Amino Acid Sequence | Thermodynamics | Quantum Theory | Biocatalysis | Peptides - metabolism | Peptides - chemistry | Triose-Phosphate Isomerase - chemistry | Triose-Phosphate Isomerase - metabolism | Models, Molecular | Molecular Sequence Data | Protein Conformation | Isomerism | Molecular mechanics | Usage | Peptides | Isomerization | Analysis | Chemical properties | Structure | Quantum theory

ENZYMATIC-REACTIONS | QUANTUM-MECHANICAL METHODS | MOLECULAR-ORBITAL METHODS | TRIOSEPHOSPHATE ISOMERASE | CHORISMATE MUTASE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERASE PHOSPHOGLYCOLOHYDROXAMATE COMPLEX | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | 1ST-ROW ELEMENTS | FAST MULTIPOLE METHOD | BASIS-SETS | Amino Acid Sequence | Thermodynamics | Quantum Theory | Biocatalysis | Peptides - metabolism | Peptides - chemistry | Triose-Phosphate Isomerase - chemistry | Triose-Phosphate Isomerase - metabolism | Models, Molecular | Molecular Sequence Data | Protein Conformation | Isomerism | Molecular mechanics | Usage | Peptides | Isomerization | Analysis | Chemical properties | Structure | Quantum theory

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 2, p. 024104

We present an efficient and low-scaling implementation of a density functional theory based method for the computation of electronic g-tensors. It allows for...

SHIFT | PARAMAGNETIC-RESONANCE | MULTIFREQUENCY EPR | DFT | SPECTROSCOPY | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SUM | CATALYST | HARTREE-FOCK | PHENOXYL RADICALS | Coupling (molecular) | Operators (mathematics) | Tensors | Mathematical analysis | Self consistent fields | Linear algebra | Spin-orbit interactions | Scaling | Density functional theory | Subspaces

SHIFT | PARAMAGNETIC-RESONANCE | MULTIFREQUENCY EPR | DFT | SPECTROSCOPY | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SUM | CATALYST | HARTREE-FOCK | PHENOXYL RADICALS | Coupling (molecular) | Operators (mathematics) | Tensors | Mathematical analysis | Self consistent fields | Linear algebra | Spin-orbit interactions | Scaling | Density functional theory | Subspaces

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 20, p. 204111

We present a modification to Becke’s molecular partitioning scheme [A. D. Becke, J. Chem. Phys. 88, 2547 (1988)] that provides substantially better accuracy...

CHEMISTRY, PHYSICAL | ENERGY | GRIDS | INTEGRATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Scaling | Grid generation (mathematics) | Density functional theory | Partitioning | Atomizing | Quadratures

CHEMISTRY, PHYSICAL | ENERGY | GRIDS | INTEGRATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Scaling | Grid generation (mathematics) | Density functional theory | Partitioning | Atomizing | Quadratures

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 21, p. 214101

We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with...

MAGNETIC-SUSCEPTIBILITIES | NMR CHEMICAL-SHIFTS | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | EPR PARAMETERS | LINEAR-RESPONSE CALCULATIONS | RESONANCE G-TENSORS | HARTREE-FOCK | COUPLING-CONSTANTS | Density functional theory | Orbitals | Tensors | Density distribution | Mathematical analysis | Dependence

MAGNETIC-SUSCEPTIBILITIES | NMR CHEMICAL-SHIFTS | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | EPR PARAMETERS | LINEAR-RESPONSE CALCULATIONS | RESONANCE G-TENSORS | HARTREE-FOCK | COUPLING-CONSTANTS | Density functional theory | Orbitals | Tensors | Density distribution | Mathematical analysis | Dependence

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 918 - 922

We present an extension of our recently presented PreLinK scheme ( J. Chem. Phys. 2013, 138, 134114 ) for the exact exchange contribution to nuclear forces....

2-ELECTRON INTEGRAL EVALUATION | MATRIX | QUANTUM-CHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | COMPUTATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | Computer Graphics | Quantum Theory | Molecular Structure | Algorithms | Electrons

2-ELECTRON INTEGRAL EVALUATION | MATRIX | QUANTUM-CHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | COMPUTATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | Computer Graphics | Quantum Theory | Molecular Structure | Algorithms | Electrons

Journal Article

14.
Full Text
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2018, Volume 14, Issue 7, pp. 3451 - 3458

Local hybrid functionals, that is, functionals with local dependence on the exact exchange energy density, generalize the popular class of global hybrid...

INTEGRALS | POLYATOMIC-MOLECULES | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HILBERT CURVE | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | COMPUTATION | CARTESIAN GAUSSIAN FUNCTIONS | AB-INITIO CALCULATION | PSEUDOSPECTRAL METHOD | Exchanging | Screening | Flux density | Integrals | Dependence | Parallel processing | Scaling | Density functional theory | Computational efficiency | Computing time | Deoxyribonucleic acid--DNA

INTEGRALS | POLYATOMIC-MOLECULES | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HILBERT CURVE | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | COMPUTATION | CARTESIAN GAUSSIAN FUNCTIONS | AB-INITIO CALCULATION | PSEUDOSPECTRAL METHOD | Exchanging | Screening | Flux density | Integrals | Dependence | Parallel processing | Scaling | Density functional theory | Computational efficiency | Computing time | Deoxyribonucleic acid--DNA

Journal Article

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2019, Volume 15, Issue 8, pp. 4468 - 4477

An efficient minimization of the random phase approximation (RPA) energy with respect to the one-particle density matrix in the atomic orbital space is...

EXCHANGE-CORRELATION ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | BENCHMARK CALCULATIONS | ZETA-VALENCE QUALITY | AUXILIARY BASIS EXPANSIONS | GAUSSIAN-BASIS SETS | RI-MP2 | MP2 | Particle density (concentration) | Projectors | Approximation | Mathematical analysis | Energy conservation | Scaling | Dipole moments | Optimization

EXCHANGE-CORRELATION ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | BENCHMARK CALCULATIONS | ZETA-VALENCE QUALITY | AUXILIARY BASIS EXPANSIONS | GAUSSIAN-BASIS SETS | RI-MP2 | MP2 | Particle density (concentration) | Projectors | Approximation | Mathematical analysis | Energy conservation | Scaling | Dipole moments | Optimization

Journal Article

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2019, Volume 15, Issue 8, pp. 4344 - 4350

Uracil DNA glycosylase catalyzes the N-glycosidic bond cleavage of uracil, thereby initiating the base excision repair mechanism for this DNA lesion. Here we...

CATALYSIS | MOLECULAR-DYNAMICS | NMR | SUBSTRATE | ESCHERICHIA-COLI | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | EXCISION | Mutation | Reaction mechanisms | Mathematical analysis | Uracil | Quantum mechanics | Deoxyribonucleic acid--DNA

CATALYSIS | MOLECULAR-DYNAMICS | NMR | SUBSTRATE | ESCHERICHIA-COLI | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | EXCISION | Mutation | Reaction mechanisms | Mathematical analysis | Uracil | Quantum mechanics | Deoxyribonucleic acid--DNA

Journal Article

17.
Full Text
Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

Journal of Chemical Physics, ISSN 0021-9606, 04/2013, Volume 138, Issue 13, p. 134114

We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix...

GRAPHICAL PROCESSING UNITS | QUANTUM-CHEMISTRY | ELECTRON | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTEGRAL EVALUATION | COMPUTATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | DNA - chemistry | Quantum Theory | Algorithms | Models, Chemical | Computer Simulation | Amylose - chemistry | Alkanes - chemistry | Screening | Computation | Integrals | Asymptotic properties | Mathematical analysis | Parallel processing | Estimates

GRAPHICAL PROCESSING UNITS | QUANTUM-CHEMISTRY | ELECTRON | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTEGRAL EVALUATION | COMPUTATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | DNA - chemistry | Quantum Theory | Algorithms | Models, Chemical | Computer Simulation | Amylose - chemistry | Alkanes - chemistry | Screening | Computation | Integrals | Asymptotic properties | Mathematical analysis | Parallel processing | Estimates

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2017, Volume 13, Issue 3, pp. 1102 - 1107

The influence of embedding and coupling schemes on the convergence of the QM size in the QM/MM approach is investigated for the transfer of a proton in a DNA...

DEPROTONATION | MOLECULAR-DYNAMICS | ENERGY | BASE-PAIRS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATIONS | BASIS-SETS | GUANINE | SPONTANEOUS MUTATION | SOLVATION | ELECTRONIC-STRUCTURE | Protons | DNA - chemistry | Quantum Theory | Base Pairing | Static Electricity | Molecular Dynamics Simulation | Solvents | Additives | Computation | Deoxyribonucleic acid | Coupling | Electrostatics | Convergence

DEPROTONATION | MOLECULAR-DYNAMICS | ENERGY | BASE-PAIRS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATIONS | BASIS-SETS | GUANINE | SPONTANEOUS MUTATION | SOLVATION | ELECTRONIC-STRUCTURE | Protons | DNA - chemistry | Quantum Theory | Base Pairing | Static Electricity | Molecular Dynamics Simulation | Solvents | Additives | Computation | Deoxyribonucleic acid | Coupling | Electrostatics | Convergence

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2013, Volume 3, Issue 6, pp. 614 - 636

Over the last decades, linear‐scaling quantum–chemical methods (QM) have become an important tool for studying large molecular systems, so that already with...

AUXILIARY BASIS-SETS | HARTREE-FOCK EXCHANGE | PLESSET PERTURBATION-THEORY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | DENSITY-FUNCTIONAL-THEORY | FAST MULTIPOLE METHOD | ELECTRONIC-STRUCTURE CALCULATIONS | TRANSFORM COULOMB METHOD | MAIN-GROUP THERMOCHEMISTRY | EIGEN-VALUE-PROBLEM | CHEMISTRY, MULTIDISCIPLINARY | AB-INITIO CALCULATION | Molecules | Electronic structure | Approximation | Methodology | Quantum mechanics | Theories | Computer applications | Scaling

AUXILIARY BASIS-SETS | HARTREE-FOCK EXCHANGE | PLESSET PERTURBATION-THEORY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | DENSITY-FUNCTIONAL-THEORY | FAST MULTIPOLE METHOD | ELECTRONIC-STRUCTURE CALCULATIONS | TRANSFORM COULOMB METHOD | MAIN-GROUP THERMOCHEMISTRY | EIGEN-VALUE-PROBLEM | CHEMISTRY, MULTIDISCIPLINARY | AB-INITIO CALCULATION | Molecules | Electronic structure | Approximation | Methodology | Quantum mechanics | Theories | Computer applications | Scaling

Journal Article