A. Savin

发表

P. Gori-Giorgi, M. Seidl, A. Savin, 2007, cond-mat/0701025.

Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction

A. Savin, J. Toulouse, Heinz-Jürgen Flad, 2004, cond-mat/0611559.

A short-range correlation energy density functional with multi-determinantal reference

P. Gori-Giorgi, A. Savin, J. Toulouse, 2005, physics/0611200.

Range-separated density-functional theory applied to the beryllium dimer and trimer

A. Savin, J. Toulouse, P. Reinhardt, 2018, Theoretical Chemistry Accounts.

Double-hybrid density-functional theory made rigorous.

A. Savin, J. Toulouse, K. Sharkas, 2010, The Journal of chemical physics.

Extension of the local-spin-density exchange-correlation approximation to multiplet states

A. Becke, A. Savin, H. Stoll, 1995 .

Comparative study of spectroscopic properties of some indium, tin and antimony compounds

A. Savin, H. Stoll, H. Preuss, 1989 .

Combining long-range configuration interaction with short-range density functionals

Andreas Savin, Hans-Joachim Werner, Thierry Leininger, 1997 .

Correlation energy per particle from the coupling-constant integration

A. Savin, F. Colonna, D. Maynau, 2003 .

van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

Andreas Savin, Julien Toulouse, A. Savin, 2005, cond-mat/0505062.

Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

Andreas Savin, Paola Gori-Giorgi, P. Gori-Giorgi, 2006 .

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.

Andreas Savin, Georg Jansen, Julien Toulouse, 2008, Physical review letters.

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.

Andreas Savin, Wuming Zhu, Julien Toulouse, 2014, The Journal of chemical physics.

Virtual space level shifting and correlation energies

Andreas Savin, A. Savin, J. Rey, 1998 .

Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model

Carlo Adamo, Andreas Savin, Julien Toulouse, 2002 .

A New Look at Electron Localization

Reinhard Nesper, Axel D. Becke, A. Becke, 1991 .

Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure

Andreas Savin, Hans Georg von Schnering, Ove Jepsen, 1992 .

Classification of chemical bonds based on topological analysis of electron localization functions

A. Savin, B. Silvi, A. Savin, 1994, Nature.

ELF: The Electron Localization Function

Andreas Savin, Reinhard Nesper, Thomas F. Fässler, 1997 .

Six questions on topology in theoretical chemistry

D. L. Cooper, R. Carbó-Dorca, A. Savin, 2015 .

Hybrid functionals with local range separation.

Andreas Savin, Gustavo E Scuseria, G. Scuseria, 2008, The Journal of chemical physics.

On the bonding of small group 12 clusters

A. Savin, Yixuan Wang, M. Dolg, 1999 .

An Introduction to the Electron Localization Function

A. Savin, P. Fuentealba, D. Guerra, 2009 .

A. Savin, H. Stoll, H. Preuss, 1983 .

Local exchange-correlation energy density functional for monotonically decaying spherical densities ☆

A. Savin, F. Colonna, 2000 .

Models and corrections: Range separation for electronic interaction-Lessons from density functional theory.

A. Savin, 2020, The Journal of chemical physics.

Excitation energies along a range-separated adiabatic connection.

A. Savin, J. Toulouse, T. Helgaker, 2014, The Journal of chemical physics.

Hohenberg–Kohn theory including spin magnetism and magnetic fields

W. Kohn, A. Savin, C. Ullrich, 2004 .

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

Hermann Stoll, A. Savin, H. Stoll, 1989 .

A test for the Wilson-Levy correlation energy functional

A. Savin, P. Fuentealba, 1994 .

Range separation combined with the Overhauser model: application to the H2 molecule along the dissociation curve

P. Gori-Giorgi, A. Savin, 2008, 0809.4600.

On the Bonding in Carbosilanes

A. Savin, H. Preuss, Heinz-Jürgen Flad, 1992 .

Charge density reconstitution from approximate exchange-correlation holes

P. Gori-Giorgi, A. Savin, J. Ángyán, 2009 .

Potential-Driven Adiabatic Connection in Density Functional Theory.

A. Savin, 2009, Journal of chemical theory and computation.

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.

G. Scuseria, A. Savin, T. M. Henderson, 2010, The Journal of chemical physics.

A correlation-energy density functional for multideterminantal wavefunctions

A. Savin, H. Stoll, B. Miehlich, 1997 .

Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction

A. Savin, J. Toulouse, Heinz-Jürgen Flad, 2004, cond-mat/0611559.

Long-range/short-range separation of the electron-electron interaction in density functional theory

A. Savin, J. Toulouse, F. Colonna, 2004, physics/0410062.

Correcting model energies by numerically integrating along an adiabatic connection and a link to density functional approximations.

A. Savin, 2011, The Journal of chemical physics.

Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

P. Gori-Giorgi, A. Savin, 2005, cond-mat/0511221.

Simple model for the spherically and system-averaged pair density: Results for two-electron atoms

P. Gori-Giorgi, A. Savin, 2004, cond-mat/0411179.

Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?

A. Savin, C. Umrigar, X. Gonze, 1998 .

Coupled-cluster calculations using local potentials

A. Savin, J. Heully, J. B. Krieger, 2002 .

Correlation energy contributions from low‐lying states to density functionals based on an electron gas with a gap

A. Savin, J. B. Krieger, Jiqiang Chen, 1999 .

Rebolini, Elisa and Toulouse, Julien and Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Excited states from range-separated density-functional perturbation

A. Savin, J. Toulouse, T. Helgaker, 2016 .

Pair Correlation Energies and Local Spin-Density Functionals

A. Savin, H. Stoll, H. Preuss, 1984 .

The electron localization function (ELF) and its relatives : interpretations and difficulties

A. Savin, 2005 .

Phase transition in iodine: a chemical picture

A. Savin, 2004 .

The analysis of “empty space” in the PdGa5 structure

A. Savin, Y. Grin, F. Wagner, 1997 .

PSEUDOPOTENTIAL PERIODIC HARTREE-FOCK STUDY OF K8IN11 AND RB8IN11 SYSTEMS

A. Savin, A. Beltrán, J. Andrés, 1995 .

Two-particle coalescence conditions revisited

A. Savin, J. Karwowski, 2022, Molecular Physics.

Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions

A. Savin, M. Caffarel, H. Flad, 1997 .

Energy-adjusted pseudopotentials for the rare earth elements

Michael Dolg, Hermann Stoll, A. Savin, 1989 .

The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide

D. B. Chesnut, A. Savin, 1999 .

Correlation contributions from density functionals

A. Savin, 1991 .

A combined density functional and configuration interaction method

A. Savin, 1988 .

Topological analysis of the electron localization function applied to delocalized bonds

Andreas Savin, Bernard Silvi, A. Savin, 1996 .

A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies

A. Savin, P. Hiberty, B. Braïda, 1998 .

A view of covalent and ionic bonding from Maximum Probability Domains

A. Savin, B. Braïda, Á. M. Pendás, 2015 .

The ELF Perspective of chemical bonding

A. Savin, Y. Grin, B. Silvi, 2014 .

Relationship of Kohn-Sham eigenvalues to excitation energies

Xavier Gonze, Cyrus J. Umrigar, A. Savin, 1998 .

A new Jastrow factor for atoms and molecules, using two‐electron systems as a guiding principle

A. Savin, H. Flad, 1995 .

Density functionals for the Yukawa electron-electron interaction

Andreas Savin, Heinz-Jürgen Flad, A. Savin, 1995 .

Intracule densities in the strong-interaction limit of density functional theory.

P. Gori-Giorgi, M. Seidl, A. Savin, 2008, Physical chemistry chemical physics : PCCP.

Analytic models of domain-averaged Fermi holes: a new tool for the study of the nature of chemical bonds.

D. L. Cooper, A. Savin, R. Ponec, 2008, Chemistry.

Analysis of the delocalization in the topological theory of chemical bond

Andreas Savin, Bernard Silvi, Stéphane Noury, 1998 .

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases

A. Savin, T. Wesołowski, 2009 .

Electronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 Molecule

Andreas Savin, Julien Toulouse, A. Savin, 2013, Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set.

Maximum Probability Domains in the Solid-State Structures of the Elements: the Diamond Structure

A. Savin, M. Causà, 2011 .

Density Functionals for Correlation Energies of Atoms and Molecules

A. Savin, H. Stoll, 1985 .

Study of the discontinuity of the exchange-correlation potential in an exactly soluble case

P. Gori-Giorgi, A. Savin, 2008, 0810.3769.

Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules

A. Savin, R. Pollet, H. Stoll, 2002 .

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

P. Gori-Giorgi, A. Savin, Tom J. P. Irons, 2016, Journal of chemical theory and computation.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Correcting Models with Long-Range Electron Interaction Using Generalized Cusp Conditions.

A. Savin, J. Karwowski, 2023, The journal of physical chemistry. A.

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions.

Andreas Savin, Georg Jansen, Wuming Zhu, 2011, The Journal of chemical physics.

How electrons guard the space: shape optimization with probability distribution criteria

Renaud Keriven, Andreas Savin, Eric Cancès, 2004 .

Electron probability distribution in AIM and ELF basins

Andreas Savin, Patricio Fuentealba, Eduardo Chamorro, 2003, J. Comput. Chem..

Model hamiltonians in density functional theory

P. Gori-Giorgi, A. Savin, J. Toulouse, 2006, cond-mat/0605174.

System-adapted correlation energy density functionals from effective pair interactions

P. Gori-Giorgi, A. Savin, 2005, cond-mat/0503071.

Ju l 2 00 6 Model hamiltonians in density functional theory

P. Gori-Giorgi, A. Savin, J. Toulouse, 2006 .

Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities.

G. Scuseria, A. Savin, T. Tsuchimochi, 2010, The Journal of chemical physics.

Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection

A. Savin, T. Helgaker, A. M. Teale, 2016 .

On degeneracy, near-degeneracy and density functional theory

A. Savin, A. Savin, 1996 .

FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians

A. Savin, Y. Maday, 'Etienne Polack, 2021, 2112.13139.

Is size-consistency possible with density functional approximations?

A. Savin, Andreas Savin, 2009 .

Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals

P. Gori-Giorgi, A. Savin, J. Toulouse, 2006, physics/0605023.

Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap

G. Iafrate, A. Savin, J. B. Krieger, 1999 .

A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers

P. Gori-Giorgi, A. Savin, H. Werner, 2006 .

Short-range exchange and correlation energy density functionals: beyond the local-density approximation.

A. Savin, J. Toulouse, F. Colonna, 2004, The Journal of chemical physics.

Adiabatic connection approach to density functional theory of electronic systems

A. Savin, R. Pollet, F. Colonna, 2003 .

The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

A. Savin, M. Causà, Carmine Garzillo, 2013 .

Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis.

Jean-Philip Piquemal, Andreas Savin, A. Savin, 2008, Journal of chemical theory and computation.

Local density approximation for long-range or for short-range energy functionals?

Andreas Savin, Julien Toulouse, A. Savin, 2006, physics/0605024.

Smooth models for the Coulomb potential

A. Savin, P. Ayers, J. Karwowski, 2016, Theoretical Chemistry Accounts.

Electronic excitations from a linear-response range-separated hybrid scheme

A. Savin, J. Toulouse, E. Rebolini, 2013, 1304.1322.

Analysis of the linear response function along the adiabatic connection from the Kohn–Sham to the correlated system

A. Savin, F. Colonna, M. Allavena, 2001 .

A multiconfigurational hybrid density-functional theory.

A. Savin, J. Toulouse, K. Sharkas, 2012, The Journal of chemical physics.

When does a functional correctly describe both the structure and the energy of the transition state?

A. Savin, N. Su, P. Pernot, 2017, Journal of Molecular Modeling.

Assessment of a Middle-Range Hybrid Functional.

G. Scuseria, A. Savin, T. M. Henderson, 2008, Journal of chemical theory and computation.

Atoms and bonds in molecules and chemical explanations

A. Savin, M. Causà, B. Silvi, 2013, Foundations of Chemistry.

Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory

A. Savin, F. Colonna, 1999 .

Locally range‐separated hybrids as linear combinations of range‐separated local hybrids

Benjamin G. Janesko, G. Scuseria, A. Savin, 2009 .

The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals.

G. Scuseria, A. Savin, T. M. Henderson, 2007, The Journal of chemical physics.

On the Use of Benchmarks for Multiple Properties

Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, 2016, Comput..

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry.

Bartolomeo Civalleri, Pascal Pernot, Andreas Savin, 2015, The journal of physical chemistry. A.

Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach.

A. Savin, E. Giner, J. Toulouse, 2018, The Journal of chemical physics.

Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection

A. Savin, J. Toulouse, T. Helgaker, 2017, 1711.08673.

Excited states from range-separated density-functional perturbation theory

A. Savin, J. Toulouse, T. Helgaker, 2014, 1412.3915.

On-Top Pair-Density Interpretation of Spin Density Functional Theory, with Applications to Magnetism

Kieron Burke, Andreas Savin, John P. Perdew, 1997 .

Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models

Bing Huang, Pascal Pernot, Andreas Savin, 2020, Mach. Learn. Sci. Technol..

Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors.

Pascal Pernot, Andreas Savin, A. Savin, 2018, The Journal of chemical physics.

Judging Density-Functional Approximations: Some Pitfalls of Statistics

A. Savin, E. Johnson, 2014 .

Maximum probability domains in crystals: the rock-salt structure.

A. Savin, M. Causà, 2011, The journal of physical chemistry. A.

Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

A. Savin, J. Ángyán, J. Toulouse, 2010, 1006.2061.

Bounding the extrapolated correlation energy using Padé approximants

G. Scuseria, A. Savin, S. Iyengar, 2000 .

Degeneracy and size consistency in electronic density functional theory

P. Gori-Giorgi, A. Savin, 2008, 0802.1117.

An ab initio investigation of the molecules X2, CuX, Cu2X and CuX2 (X = Si, Ge, and Sn)

A. Savin, H. Stoll, H. Preuss, 1995 .

Extrapolating the correlation energy

G. Scuseria, A. Savin, P. Y. Ayala, 1999 .

Singly ionized first‐row dimers and hydrides calculated with the fully‐numerical density‐functional program numol

A. Savin, H. Preuss, A. Savin, 1992 .

Symmetry breaking of relativistic multiconfiguration methods in the nonrelativistic limit

A. Savin, Mathieu Lewin, M. Esteban, 2009, 0910.3932.

Towards a systematic way to correct density functional approximations.

Andreas Savin, A. Savin, 2014, The Journal of chemical physics.

Using the Gini coefficient to characterize the shape of computational chemistry error distributions

Pascal Pernot, Andreas Savin, A. Savin, 2020, Theoretical Chemistry Accounts.

Concluding remarks for the new horizons in density functional theory Faraday Discussion.

A. Savin, 2020, Faraday discussions.

Atoms and bonds in molecules and chemical explanations

A. Savin, M. Causà, B. Silvi, 2014 .

Maximum probability domains from Quantum Monte Carlo calculations

Andreas Savin, Anthony Scemama, Michel Caffarel, 2007, J. Comput. Chem..

On the significance of ELF basins

A. Savin, 2005 .

Maximal probability domains in linear molecules

Andreas Savin, Eric Cancès, Ramon Carbó-Dorca, 2005, J. Comput. Chem..

Localization of Electrons in Intermetallic Phases Containing Aluminum

A. Savin, R. Nesper, Patrick Hofmann, 1994 .

Understanding Maximum Probability Domains with Simple Models

A. Savin, B. Braïda, M. Causà, 2012 .

ELECTRON LOCALIZATION IN SOLID-STATE STRUCTURES OF THE ELEMENTS : THE ELEMENTS : THE DIAMOND STRUCTURE

Andreas Savin, Ove Jepsen, Ole Krogh Andersen, 1992 .

Influence of core–valence separation of electron localization function

A. Savin, M. Kohout, 1997 .

Atomic Shell Structure and Electron Numbers

Andreas Savin, A. Savin, M. Kohout, 1996 .

Contribution to the electron distribution analysis. I. Shell structure of atoms

A. Savin, H. Preuss, M. Kohout, 1991 .

The Nature of Silicon-oxygen Bonds in Silica Polymorphs

A. Savin, B. Silvi, F. Wagner, 1997 .

What is the number of electrons in a spatial domain?

A. Savin, A. Scemama, 2022, 2205.09365.

PROBABILITY DISTRIBUTIONS AND VALENCE SHELLS IN ATOMS

A. Savin, 2002 .

On choosing the best density functional approximation

A. Savin, D. Presti, R. Dovesi, 2012 .

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory.

Pascal Pernot, Andreas Savin, A. Savin, 2020, The Journal of chemical physics.

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications.

A. Savin, P. Pernot, 2020, The Journal of chemical physics.

How Malonaldehyde Bonds Change during Proton Transfer

Bernard Silvi, A. Savin, X. Krokidis, 1998 .

A systematic study on the fixed-node and localization error in quantum Monte Carlo calculations with pseudopotentials for group III elements

A. Savin, H. Preuss, A. Nicklass, 1994 .

Correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers obtained with gradient corrected GGA91 density functionals

A. Savin, H. Preuss, R. Merkle, 1992 .

Pseudopotential investigations on the molecules Cu2Si2, Cu2Sn2, Cu4Si4, and Cu4Sn4

A. Savin, R. Nesper, H. Stoll, 1990 .

Beyond the Kohn–Sham Determinant

Andreas Savin, A. Savin, 1995 .

TOPOLOGICAL BIFURCATION ANALYSIS : ELECTRONIC STRUCTURE OF CH5+

Andreas Savin, Dominik Marx, A. Savin, 1997 .

Molecular Correlation Energies Obtained with a Nonlocal Density Functional

A. Savin, H. Stoll, H. Preuss, 1984 .

Contribution to the electron distribution analysis

A. Savin, H. Preuss, M. Kohout, 1999 .

A. Savin, H. Stoll, H. Preuss, 1982 .

Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function

A. Savin, P. Fuentealba, 2001 .

Maximum probability domains for the analysis of the microscopic structure of liquids.

G. Ciccotti, A. Savin, F. Agostini, 2014, The Journal of chemical physics.

Bonding in Carbosilanes.

A. Savin, H. Preuss, H. Schnering, 2010 .

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.

A. Savin, J. Ángyán, J. Toulouse, 2014, The Journal of chemical physics.

Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

A. Savin, J. Ángyán, J. Toulouse, 2010, 1006.2061.

Pseudopotential Periodic Hartree-Fock Study of & In 11 and RbsInll Systems

A. Savin, B. Silvi, R. Llusar, 1995 .

Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models

B. Huang, A. Savin, P. Pernot, 2020, Mach. Learn. Sci. Technol..

Towards a systematic way to correct density functional approximations.

A. Savin, 2014, The Journal of chemical physics.

Should We Gain Confidence from the Similarity of Results between Methods?

A. Savin, P. Pernot, 2022, Comput..

Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules.

A. Savin, J. Ángyán, J. Dobson, 2016, The Journal of chemical physics.

Reduction of the computational effort in quantum Monte Carlo calculations with pseudopotentials through a change of the projection operators

A. Savin, H. Preuss, H. Flad, 1992 .

An application of correlation energy density functionals to atoms and molecules

A. Savin, H. Stoll, H. Preuss, 1986 .