Computational mathematics and mathematical physics, ISSN 1555-6662, 1992

Journal

Journal of Scientific Computing, ISSN 0885-7474, 10/2014, Volume 61, Issue 1, pp. 166 - 195

A highly accurate numerical scheme is presented for the Serre system of partial differential equations, which models the propagation of dispersive shallow...

Computational Mathematics and Numerical Analysis | Algorithms | Green–Naghdi equations | Theoretical, Mathematical and Computational Physics | 76B25 | Appl.Mathematics/Computational Methods of Engineering | 76B15 | Traveling waves | 65M30 | Mathematics | Undular bores | Green-Naghdi equations | DERIVATION | MATHEMATICS, APPLIED | SOLITARY WAVE | LONG WAVES | BOUSSINESQ SYSTEMS | KORTEWEG-DE-VRIES | WATER | SCHEMES | Water waves | Analysis | Methods | Fluid Dynamics | Computational Physics | Pattern Formation and Solitons | Analysis of PDEs | Nonlinear Sciences | Sciences of the Universe | Physics | Atmospheric and Oceanic Physics | Numerical Analysis | Computer Science | Mechanics | Mechanics of the fluids | Fluids mechanics | Ocean, Atmosphere | Engineering Sciences | Exactly Solvable and Integrable Systems

Computational Mathematics and Numerical Analysis | Algorithms | Green–Naghdi equations | Theoretical, Mathematical and Computational Physics | 76B25 | Appl.Mathematics/Computational Methods of Engineering | 76B15 | Traveling waves | 65M30 | Mathematics | Undular bores | Green-Naghdi equations | DERIVATION | MATHEMATICS, APPLIED | SOLITARY WAVE | LONG WAVES | BOUSSINESQ SYSTEMS | KORTEWEG-DE-VRIES | WATER | SCHEMES | Water waves | Analysis | Methods | Fluid Dynamics | Computational Physics | Pattern Formation and Solitons | Analysis of PDEs | Nonlinear Sciences | Sciences of the Universe | Physics | Atmospheric and Oceanic Physics | Numerical Analysis | Computer Science | Mechanics | Mechanics of the fluids | Fluids mechanics | Ocean, Atmosphere | Engineering Sciences | Exactly Solvable and Integrable Systems

Journal Article

2005, 2nd ed., ISBN 0817643230, xx, 737

.... Building upon the successful material of the first book, this edition contains updated modern examples and applications from areas of fluid dynamics, gas dynamics, plasma physics, nonlinear dynamics...

Differential equations, Nonlinear

Differential equations, Nonlinear

Book

The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 9, p. 094107

...THE JOURNAL OF CHEMICAL PHYSICS 144, 094107 (2016) Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe...

CHARGE-TRANSFER EXCITATIONS | ACCURATE | CONFIGURATION-INTERACTION | APPROXIMATION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORMALISM | ENERGIES | ELECTRONIC EXCITATIONS | EXCITED-STATES | Time dependence | Correlation | Approximation | Response time | Mathematical analysis | Density functional theory | Excitation | or physical chemistry | Computational Physics | Chemical Physics | Condensed Matter | Chemical Sciences | Physics | Theoretical and | Other | GREEN FUNCTION | ADIABATIC APPROXIMATION | BETHE-SALPETER EQUATION | ETHYLENE | EXCITATION | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | FREQUENCY DEPENDENCE | TIME DEPENDENCE

CHARGE-TRANSFER EXCITATIONS | ACCURATE | CONFIGURATION-INTERACTION | APPROXIMATION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORMALISM | ENERGIES | ELECTRONIC EXCITATIONS | EXCITED-STATES | Time dependence | Correlation | Approximation | Response time | Mathematical analysis | Density functional theory | Excitation | or physical chemistry | Computational Physics | Chemical Physics | Condensed Matter | Chemical Sciences | Physics | Theoretical and | Other | GREEN FUNCTION | ADIABATIC APPROXIMATION | BETHE-SALPETER EQUATION | ETHYLENE | EXCITATION | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | FREQUENCY DEPENDENCE | TIME DEPENDENCE

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 4, p. 044105

We test the performance of a number of two-and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with...

DISPERSION CORRECTIONS | LOCALIZED WANNIER FUNCTIONS | PLESSET PERTURBATION-THEORY | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PERIODIC DFT | HARTREE-FOCK | LATTICE ENERGIES | MP2 | ELECTRON CORRELATION | CONDENSED-PHASE | Perturbation theory | Ammonia | Hydrogen cyanide | Crystal lattices | Parameters | Perturbation methods | Mathematical analysis | Carbon dioxide | Density functional theory | Dimers | Cyanides | or physical chemistry | Computational Physics | Materials Science | Chemical Physics | Condensed Matter | Chemical Sciences | Physics | Theoretical and

DISPERSION CORRECTIONS | LOCALIZED WANNIER FUNCTIONS | PLESSET PERTURBATION-THEORY | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PERIODIC DFT | HARTREE-FOCK | LATTICE ENERGIES | MP2 | ELECTRON CORRELATION | CONDENSED-PHASE | Perturbation theory | Ammonia | Hydrogen cyanide | Crystal lattices | Parameters | Perturbation methods | Mathematical analysis | Carbon dioxide | Density functional theory | Dimers | Cyanides | or physical chemistry | Computational Physics | Materials Science | Chemical Physics | Condensed Matter | Chemical Sciences | Physics | Theoretical and

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 07/2012, Volume 137, Issue 4, p. 864

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a...

CORRELATION-ENERGY CORRECTIONS | ADIABATIC CONNECTION | WAVE-FUNCTIONS | DYNAMIC ELECTRON CORRELATION | SELF-CONSISTENT-FIELD | RESTRICTED-STEP | GENERALIZED-GRADIENT-APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXCHANGE-CORRELATION | CHEMISTRY, PHYSICAL | KOHN-SHAM SOLUTIONS | GAUSSIAN-BASIS SETS | Correlation | Approximation | Functionals | Mathematical analysis | Ethylene | Diatomic molecules | Density | Acetylene | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

CORRELATION-ENERGY CORRECTIONS | ADIABATIC CONNECTION | WAVE-FUNCTIONS | DYNAMIC ELECTRON CORRELATION | SELF-CONSISTENT-FIELD | RESTRICTED-STEP | GENERALIZED-GRADIENT-APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXCHANGE-CORRELATION | CHEMISTRY, PHYSICAL | KOHN-SHAM SOLUTIONS | GAUSSIAN-BASIS SETS | Correlation | Approximation | Functionals | Mathematical analysis | Ethylene | Diatomic molecules | Density | Acetylene | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 14, p. 144102

...THE JOURNAL OF CHEMICAL PHYSICS 145, 144102 (2016) Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method...

PERTURBATION-THEORY | COUPLED-CLUSTER SINGLES | EXCHANGE-CORRELATION POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANALYTIC ENERGY DERIVATIVES | BASIS-SETS | 1ST ROW ATOMS | SHAM-SCHLUTER EQUATION | BAND-GAP | ELECTRON CORRELATION | ASYMPTOTIC-BEHAVIOR | Exchanging | Ionization potentials | Molecular orbitals | Density functional theory | Correlation | Mathematical analysis | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

PERTURBATION-THEORY | COUPLED-CLUSTER SINGLES | EXCHANGE-CORRELATION POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANALYTIC ENERGY DERIVATIVES | BASIS-SETS | 1ST ROW ATOMS | SHAM-SCHLUTER EQUATION | BAND-GAP | ELECTRON CORRELATION | ASYMPTOTIC-BEHAVIOR | Exchanging | Ionization potentials | Molecular orbitals | Density functional theory | Correlation | Mathematical analysis | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2019, Volume 150, Issue 23, p. 234104

...The Journal of Chemical Physics ARTICLE scitation.org/journal/jcp Linear-response range-separated density-functional theory for atomic photoexcitation...

LONG-RANGE | STATES | EXCITATION-ENERGIES | KERNEL | APPROXIMATION | SPHERICAL HARMONIC EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCHANGE | MOLECULES | Exchanging | Time dependence | Response time | Photoionization | Mathematical analysis | Rydberg states | Optical properties | Density functional theory | Spectra | Photoexcitation | or physical chemistry | Computational Physics | Chemical Physics | Atomic Physics | Chemical Sciences | Physics | Theoretical and

LONG-RANGE | STATES | EXCITATION-ENERGIES | KERNEL | APPROXIMATION | SPHERICAL HARMONIC EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCHANGE | MOLECULES | Exchanging | Time dependence | Response time | Photoionization | Mathematical analysis | Rydberg states | Optical properties | Density functional theory | Spectra | Photoexcitation | or physical chemistry | Computational Physics | Chemical Physics | Atomic Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

9.
Full Text
Fractional-charge and fractional-spin errors in range-separated density-functional theory

Molecular physics, ISSN 1362-3028, 2016, Volume 115, Issue 1-2, pp. 161 - 173

...1. IntroductionThe study of systems with fractional electron numbers proved to be extremely useful to diagnose the errors of computational electronic-structure...

Density-functional theory | self-interaction error | range separation | static-correlation error | fractional electron numbers | NUMBER | ENERGY | CORRELATED MOLECULAR CALCULATIONS | ELECTRONS | GENERALIZED-GRADIENT-APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | PERTURBATION-THEORY | SYSTEMS | GAUSSIAN-BASIS SETS | Exchange | Errors | Correlation | Error analysis | Approximation | Molecular physics | Mathematical analysis | Standards | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Density-functional theory | self-interaction error | range separation | static-correlation error | fractional electron numbers | NUMBER | ENERGY | CORRELATED MOLECULAR CALCULATIONS | ELECTRONS | GENERALIZED-GRADIENT-APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | PERTURBATION-THEORY | SYSTEMS | GAUSSIAN-BASIS SETS | Exchange | Errors | Correlation | Error analysis | Approximation | Molecular physics | Mathematical analysis | Standards | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

Journal of statistical physics, ISSN 1572-9613, 2017, Volume 168, Issue 5, pp. 1016 - 1030

We relate the large time asymptotics of the energy statistics in open harmonic networks to the variance-gamma distribution and prove a full large deviation...

Variance-gamma distribution | Physical Chemistry | Theoretical, Mathematical and Computational Physics | Energy statistics | Open systems | Harmonic networks | Quantum Physics | Large deviations | Physics | Statistical Physics and Dynamical Systems | ENTROPIC FLUCTUATIONS | PHYSICS, MATHEMATICAL | Condensed Matter | Statistical Mechanics | Classical Physics | Mathematical Physics

Variance-gamma distribution | Physical Chemistry | Theoretical, Mathematical and Computational Physics | Energy statistics | Open systems | Harmonic networks | Quantum Physics | Large deviations | Physics | Statistical Physics and Dynamical Systems | ENTROPIC FLUCTUATIONS | PHYSICS, MATHEMATICAL | Condensed Matter | Statistical Mechanics | Classical Physics | Mathematical Physics

Journal Article

Scientific reports, ISSN 2045-2322, 2014, Volume 4, Issue 1, p. 4001

.... The temporal variation in networks' connectivity patterns and the ongoing dynamic processes are usually coupled in ways that still challenge our mathematical or computational modelling...

MULTIDISCIPLINARY SCIENCES | Models, Theoretical | Community Networks | Algorithms | Social Networking | Humans | Cell Phone | Information Dissemination | Reinforcement | Mathematical models | Spreading | Computer applications | Information systems | Computational Physics | Networking and Internet Architecture | Numerical Analysis | Data Analysis, Statistics and Probability | Computer Science | Physics and Society | Physics

MULTIDISCIPLINARY SCIENCES | Models, Theoretical | Community Networks | Algorithms | Social Networking | Humans | Cell Phone | Information Dissemination | Reinforcement | Mathematical models | Spreading | Computer applications | Information systems | Computational Physics | Networking and Internet Architecture | Numerical Analysis | Data Analysis, Statistics and Probability | Computer Science | Physics and Society | Physics

Journal Article

Molecular physics, ISSN 1362-3028, 2018, Volume 116, Issue 11, pp. 1443 - 1451

A Gorling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies....

Density-functional theory | adiabatic connection | perturbation theory | range separation | excitation energies | LONG-RANGE | CONFIGURATION-INTERACTION | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ORTHOGONALITY | EXCITED-STATES | MOLECULES | SYSTEMS | FORMALISM | EXCHANGE | Perturbation theory | Adiabatic flow | Perturbation methods | Mathematical analysis | Ionization | Rydberg states | Beryllium | Excitation | Helium | Quantum theory | Glass substrates | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Density-functional theory | adiabatic connection | perturbation theory | range separation | excitation energies | LONG-RANGE | CONFIGURATION-INTERACTION | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ORTHOGONALITY | EXCITED-STATES | MOLECULES | SYSTEMS | FORMALISM | EXCHANGE | Perturbation theory | Adiabatic flow | Perturbation methods | Mathematical analysis | Ionization | Rydberg states | Beryllium | Excitation | Helium | Quantum theory | Glass substrates | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 132, Issue 24, pp. 244108 - 244108-9

Range-separated methods combining a short-range density functional with long-range random phase approximations (RPAs) with or without exchange response kernel...

CONSTRAINT SATISFACTION | BASE-PAIRS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | GAS | CHEMISTRY, PHYSICAL | ATOMS | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

CONSTRAINT SATISFACTION | BASE-PAIRS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | GAS | CHEMISTRY, PHYSICAL | ATOMS | or physical chemistry | Computational Physics | Chemical Physics | Chemical Sciences | Physics | Theoretical and

Journal Article

Molecular Physics: Special Issue in honour of Andreas Savin, ISSN 0026-8976, 04/2016, Volume 114, Issue 7-8, pp. 910 - 920

...1. IntroductionThe development of accurate electronic-structure computational methods remains a topical research subject of high interest. Currently, the two...

Configuration interaction | perturbation theory | quantum Monte Carlo | fixed node diffusion Monte Carlo | Perturbation theory | Quantum Monte Carlo | Fixed node diffusion Monte Carlo | ENERGY | NOBEL LECTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FIXED-NODE | MOLECULES | PSEUDOPOTENTIALS | SLATER-TYPE ORBITALS | GAUSSIAN EXPANSIONS | RANDOM-WALK

Configuration interaction | perturbation theory | quantum Monte Carlo | fixed node diffusion Monte Carlo | Perturbation theory | Quantum Monte Carlo | Fixed node diffusion Monte Carlo | ENERGY | NOBEL LECTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FIXED-NODE | MOLECULES | PSEUDOPOTENTIALS | SLATER-TYPE ORBITALS | GAUSSIAN EXPANSIONS | RANDOM-WALK