Aurora Pribram-Jones | University of California, Merced (original) (raw)

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Papers by Aurora Pribram-Jones

Research paper thumbnail of Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem.

The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is gene... more The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation approximations.

Research paper thumbnail of Efficient formalism for warm dense matter simulations

Simulation of warm dense matter requires computational methods that capture both quantum and clas... more Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to model electrons and ions, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. We derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency.

Research paper thumbnail of DFT: A Theory Full of Holes?

Annual Review of Physical Chemistry, 2015

This article is a rough, quirky overview of both the history and present state of the art of dens... more This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Research paper thumbnail of Adiabatic release measurements in aluminum between 400 and 1200 GPa: Characterization of aluminum as a shock standard in the multimegabar regime

Research paper thumbnail of Excitations and benchmark ensemble density functional theory for two electrons

The Journal of Chemical Physics, 2014

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities i... more A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

Research paper thumbnail of Exact and approximate Kohn-Sham potentials in ensemble density-functional theory

Physical Review A, 2014

ABSTRACT

Research paper thumbnail of Exact ensemble density-functional theory for excited states

Research paper thumbnail of Thermal Density Functional Theory in Context

Lecture Notes in Computational Science and Engineering, 2014

Research paper thumbnail of Ensemble density-functional theory for excited states: exact results versus approximations

Research paper thumbnail of DFT: A Theory Full of Holes?

Annual review of physical chemistry, 2015

This article is a rough, quirky overview of both the history and present state of the art of dens... more This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Research paper thumbnail of A systematic study of structure and physical properties of smectogenic 2, 7-fluorenes

Research paper thumbnail of CHED 1041-Systematic study of structure and physical properties of smectogenic 2, 7-diacylfluorenes

Research paper thumbnail of Bulk chirality: The influence of molecular asymmetry on the phase behaviors of the mesomorphic 2, 7-diacyl fluorenes

Research paper thumbnail of Bypassing the malfunction junction in warm dense matter simulations

Research paper thumbnail of Density Functional Theory: A Theory Full of Holes?

Research paper thumbnail of Adiabatic Connection and Virial Theorem for Ensemble Density Functional Theory

Research paper thumbnail of SYNTP-6 A library of mesomorphic materials for the systematic study of structure and physical properties: The smectogenic 2, 7 diacylfluorenes

The 21st International …, 2006

Fluorene (2, 2'-methylenebiphenyl) is well known for its ability to form liquid crystals whe... more Fluorene (2, 2'-methylenebiphenyl) is well known for its ability to form liquid crystals when substituted at the 2 and 7 positions. A library of homologous smectogens based on the disubstituted fluorines shown in the figure with side chains chosen so that n+ m= 16, ...

Research paper thumbnail of Temperature dependence of Thomas-Fermi errors

Research paper thumbnail of Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem.

The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is gene... more The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation approximations.

Research paper thumbnail of Efficient formalism for warm dense matter simulations

Simulation of warm dense matter requires computational methods that capture both quantum and clas... more Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to model electrons and ions, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. We derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency.

Research paper thumbnail of DFT: A Theory Full of Holes?

Annual Review of Physical Chemistry, 2015

This article is a rough, quirky overview of both the history and present state of the art of dens... more This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Research paper thumbnail of Adiabatic release measurements in aluminum between 400 and 1200 GPa: Characterization of aluminum as a shock standard in the multimegabar regime

Research paper thumbnail of Excitations and benchmark ensemble density functional theory for two electrons

The Journal of Chemical Physics, 2014

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities i... more A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

Research paper thumbnail of Exact and approximate Kohn-Sham potentials in ensemble density-functional theory

Physical Review A, 2014

ABSTRACT

Research paper thumbnail of Exact ensemble density-functional theory for excited states

Research paper thumbnail of Thermal Density Functional Theory in Context

Lecture Notes in Computational Science and Engineering, 2014

Research paper thumbnail of Ensemble density-functional theory for excited states: exact results versus approximations

Research paper thumbnail of DFT: A Theory Full of Holes?

Annual review of physical chemistry, 2015

This article is a rough, quirky overview of both the history and present state of the art of dens... more This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Research paper thumbnail of A systematic study of structure and physical properties of smectogenic 2, 7-fluorenes

Research paper thumbnail of CHED 1041-Systematic study of structure and physical properties of smectogenic 2, 7-diacylfluorenes

Research paper thumbnail of Bulk chirality: The influence of molecular asymmetry on the phase behaviors of the mesomorphic 2, 7-diacyl fluorenes

Research paper thumbnail of Bypassing the malfunction junction in warm dense matter simulations

Research paper thumbnail of Density Functional Theory: A Theory Full of Holes?

Research paper thumbnail of Adiabatic Connection and Virial Theorem for Ensemble Density Functional Theory

Research paper thumbnail of SYNTP-6 A library of mesomorphic materials for the systematic study of structure and physical properties: The smectogenic 2, 7 diacylfluorenes

The 21st International …, 2006

Fluorene (2, 2'-methylenebiphenyl) is well known for its ability to form liquid crystals whe... more Fluorene (2, 2'-methylenebiphenyl) is well known for its ability to form liquid crystals when substituted at the 2 and 7 positions. A library of homologous smectogens based on the disubstituted fluorines shown in the figure with side chains chosen so that n+ m= 16, ...

Research paper thumbnail of Temperature dependence of Thomas-Fermi errors