D. Vollhardt
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View article: Description of surfactant 2D monolayer formation at the air/water interface within semiempirical quantum chemistry
Description of surfactant 2D monolayer formation at the air/water interface within semiempirical quantum chemistry Open
The review discusses the development of a quantum chemical approach for calculating the thermodynamic clusterization parameters of surfactants at the air/water interface. It characterizes the intermolecular interactions that govern the pro…
View article: Why Calculate in Infinite Dimensions?
Why Calculate in Infinite Dimensions? Open
A pedagogical introduction to solving classical and quantum many-body models in infinite spatial dimensions is given. The solution of the Hubbard model obtained in this limit is discussed in detail. It corresponds to a dynamical mean-field…
View article: The Complete Phase Diagram of Monolayers of Enantiomeric <i>N</i>-Stearoyl-threonine Mixtures with Preferred Heterochiral Interactions
The Complete Phase Diagram of Monolayers of Enantiomeric <i>N</i>-Stearoyl-threonine Mixtures with Preferred Heterochiral Interactions Open
Langmuir monolayers of chiral amphiphiles are well-controlled model systems for the investigation of phenomena related to stereochemistry. Here, we have investigated mixed monolayers of one pair of enantiomers (l and d) of the amino-acid-b…
View article: Influence of Stereochemistry on the Monolayer Characteristics of <i>N</i>-alkanoyl-Substituted Threonine and Serine Amphiphiles at the Air–Water Interface
Influence of Stereochemistry on the Monolayer Characteristics of <i>N</i>-alkanoyl-Substituted Threonine and Serine Amphiphiles at the Air–Water Interface Open
Thermodynamic and structural properties of the N-alkanoyl-substituted α-amino acids threonine and serine, differing only by one CH3 group in the head group, are determined and compared. Detailed characterization of the influence of stereoc…
View article: Dynamical mean-field theory of the Anderson-Hubbard model with local and nonlocal disorder in tensor formulation
Dynamical mean-field theory of the Anderson-Hubbard model with local and nonlocal disorder in tensor formulation Open
To explore correlated electrons in the presence of local and non-local\ndisorder, the Blackman-Esterling-Berk method for averaging over off-diagonal\ndisorder is implemented into dynamical mean-field theory using tensor notation.\nThe impu…
View article: Quantum chemical assessment of the molecular area corresponding to the onset of the LE–LC phase transition for amphiphilic 2D monolayers at the air/water interface
Quantum chemical assessment of the molecular area corresponding to the onset of the LE–LC phase transition for amphiphilic 2D monolayers at the air/water interface Open
The molecular area per surfactant molecule at the onset of the LE–LC phase transition was assessed using thermodynamic and structural parameters of small clusters estimated within the quantum chemical semiempirical PM3 method.
View article: Relationship between the Bulk and Surface Basicity of Aliphatic Amines: A Quantum Chemical Approach
Relationship between the Bulk and Surface Basicity of Aliphatic Amines: A Quantum Chemical Approach Open
To assess the surface basicity constant (pK b) of aliphatic amine films, the use of a theoretical approach recently developed to evaluate the pK a of carboxylic acid monolayers on the water surface is tested. The present paper gives a new …
View article: The Rich Inner Life of the Hydrogen Chain
The Rich Inner Life of the Hydrogen Chain Open
A one-dimensional chain of hydrogen atoms displays a wide variety of many-body effects-suggesting that the chain can be a useful model system for condensed-matter physics.
View article: Concentration Polarization During Langmuir–Blodgett Films’ Deposition
Concentration Polarization During Langmuir–Blodgett Films’ Deposition Open
малюнки можна одержати шляхом осадження заряджених моношарів жирних кислот, які утворюються внаслідок автоколивань контактної лінії в процесі осадження.Ó попередніх дослідженнях розглядалися симетричні системи, де моношар наноситься на пов…
View article: Scaling behavior of the momentum distribution of a quantum Coulomb system in a confining potential
Scaling behavior of the momentum distribution of a quantum Coulomb system in a confining potential Open
We calculate the single-particle momentum distribution of a quantum\nmany-particle system in the presence of the Coulomb interaction and a confining\npotential. The region of intermediate momenta, where the confining potential\ndominates, …
View article: Surface p<i>K</i><sub>a</sub> of Saturated Carboxylic Acids at the Air/Water Interface: A Quantum Chemical Approach
Surface p<i>K</i><sub>a</sub> of Saturated Carboxylic Acids at the Air/Water Interface: A Quantum Chemical Approach Open
In the present study a theoretical approach is proposed for the pKa estimation of monolayers at the air/water interface on the basis of saturated carboxylic acids. This model involves calculating only the Gibbs energies of formation and di…
View article: Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
Dynamical Mean-Field Theory of Strongly Correlated Electron Systems Open
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the\ninvestigation of strongly correlated electron systems and greatly improved our\nunderstanding of correlation effects in models and materials. In contrast to\nHartree-F…
View article: Lattice dynamics of palladium in the presence of electronic correlations
Lattice dynamics of palladium in the presence of electronic correlations Open
We compute the phonon dispersion, density of states, and the Gr\\"uneisen\nparameters of bulk palladium in the combined density functional theory (DFT)\nand dynamical mean-field theory (DMFT). We find good agreement with\nexperimental resu…
View article: <i>Ab initio</i> typical medium theory of substitutional disorder
<i>Ab initio</i> typical medium theory of substitutional disorder Open
Here, by merging single-site typical medium theory with density-functional theory, we introduce a self-consistent framework for electronic-structure calculations of materials with substitutional disorder which takes into account Anderson l…
View article: Influence of linkage type (ether or ester) on the monolayer characteristics of single-chain glycerols at the air–water interface
Influence of linkage type (ether or ester) on the monolayer characteristics of single-chain glycerols at the air–water interface Open
1-O-Alkylglycerol monolayers are characterized comprehensively on mesoscopic and molecular scales and the most striking differences to the behavior of the corresponding ester compound 1-alkanoyl-rac-glycerol are discussed.
View article: Lattice and thermodynamic characteristics of <i>N</i>-stearoyl-allo-threonine monolayers
Lattice and thermodynamic characteristics of <i>N</i>-stearoyl-allo-threonine monolayers Open
The effect of the second chiral center of the enantiomeric and racemic forms of N-stearoyl-allo-threonine monolayers are studied on thermodynamic basis and molecular scale and compared with the corresponding threonines.
View article: Theoretical Description of Mixed Film Formation at the Air/Water Interface: Carboxylic Acids–Fatty Amines
Theoretical Description of Mixed Film Formation at the Air/Water Interface: Carboxylic Acids–Fatty Amines Open
Thermodynamic parameters of mixed monolayer formation of aliphatic amines CnH2n+1NH2 and carboxylic acids CnH2n+1COOH (n = 6–16) are calculated using the quantum chemical semiempirical PM3 method. Four types of mixed dimers and tetramers a…
View article: Theoretical Description of Mixed Film Formation at the Air/Water Interface: Carboxylic Acids–Alcohols
Theoretical Description of Mixed Film Formation at the Air/Water Interface: Carboxylic Acids–Alcohols Open
The thermodynamic parameters of formation and clusterization of aliphatic alcohols C n H2n+1OH and carboxylic acids C n H2n+1COOH (n = 6-16) are calculated using the quantum-chemical semiempirical PM3 method. Four types of dimers are const…
View article: Special features of monolayer characteristics of <i>N</i>-alkanoyl substituted threonine amphiphiles
Special features of monolayer characteristics of <i>N</i>-alkanoyl substituted threonine amphiphiles Open
The particularities of monolayer characteristics of N-alkanoyl substituted threonine amphiphiles are specified on mesoscopic and molecular scales.
View article: Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure
Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure Open
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
View article: Multitude of phases in correlated lattice fermion systems with spin-dependent disorder
Multitude of phases in correlated lattice fermion systems with spin-dependent disorder Open
The magnetic phases induced by the interplay between disorder acting only on particles with a given spin projection ('spin-dependent disorder') and a local repulsive interaction is explored. To this end the magnetic ground state phase diag…
View article: DMFT: From Infinite Dimensions to Real Materials
DMFT: From Infinite Dimensions to Real Materials Open
Lecture notes of the Autumn School on Correlated Electrons 2018:Dieter Vollhardt: From Infinite Dimensions to Real Materials; Ole Andersen: From Materials to Models: Deriving Insight from Bands; Ferdi Aryasetiawan: Effective Electron-Elect…
View article: Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion Open
We present results of a detailed theoretical study of the electronic,\nmagnetic, and structural properties of the chalcogenide parent system FeSe\nusing a fully charge self-consistent implementation of the density functional\ntheory plus d…
View article: LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials Open
\nMaterials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the l…
View article: Typical-medium multiple-scattering theory for disordered systems with Anderson localization
Typical-medium multiple-scattering theory for disordered systems with Anderson localization Open
The typical medium dynamical cluster approximation (TMDCA) is reformulated in\nthe language of multiple scattering theory to make possible first principles\ncalculations of the electronic structure of substitutionally disordered alloys\nin…