Research Summary
Quantum chemistry, molecular dynamics, statistical physics: simulation and design of biological, polymer, ceramic, and metal systems; Reaction mechanisms in homogeneous and heterogeneous catalysis; Prediction of Protein Structure and Function; Nanotechnology, bionanotechnology
Profile
Dual Affiliation with Division of Engineering and Applied Science
Assistant: Margarita Davis
The long-term objective of Professor Goddard's research has been to describe the properties of chemical, biological, and materials systems directly from first principles (without the necessity of empirical data). To accomplish this the group has been developing new theory, new methods, and new software. The group's approach builds from Quantum Mechanics (QM) through a hierarchy of more approximate methods suitable for longer length and times scales as indicated in the figure including Molecular Dynamics (MD), mesoscale dynamics, and macroscopic dynamics. The couplings between the length scales provide the means of determining the parameters [e.g. Force Fields (FF)] essential in the coarser descriptions. This research in methods involves
2022-23
Ch 120 ab. Nature of the Chemical Bond.
Ch 120 a: 9 units (3-0-6), second term; Ch 120 b: (1-1-7), third term; second, third terms, 2022-23.
Prerequisites: general exposure to quantum mechanics (e.g., Ch 21 a).
Modern ideas of chemical bonding, with an emphasis on qualitative concepts useful for predictions of structures, energetics, excited states, and properties. Part a: The quantum mechanical basis for understanding bonding, structures, energetics, and properties of materials (polymers, ceramics, metals alloys, semiconductors, and surfaces), including transition metal and organometallic systems with a focus on chemical reactivity. The emphasis is on explaining chemical, mechanical, electrical, and thermal properties of materials in terms of atomistic concepts. Part b: The student does an individual research project using modern quantum chemistry computer programs to calculate wavefunctions, structures, and properties of real molecules.
Instructor: Goddard
Instructor: Goddard
Ch 121 ab. Atomic-Level Simulations of Materials and Molecules.
Ch 121 a: 9 units (3-0-6) third term; Ch 121 b (1-1-7) first term; third, first terms, 2022-23.
Prerequisites: Ch 21 a or Ch 125 a.
Application of Atomistic-based methods [Quantum Mechanics (QM) and Molecular Dynamics (MD)] for predicting the structures and properties of molecules and solids and simulating the dynamical properties. This course emphasizes hands-on use of modern commercial software (such as Jaguar for QM, VASP for periodic QM, and LAMMPS for MD) for practical applications and is aimed at experimentalists and theorists interested in understanding structures, properties, and dynamics in such areas as biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, co-polymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); organo-metallics, and catalysis (heterogeneous, homogeneous, and electrocatalysis). Ch 121 a covers the basic methods with hands-on applications to systems of interest using modern software. The homework for the first 5 weeks emphasizes computer-based solutions. For the second 5 weeks of the homework each student proposes a short research project and uses atomistic simulations to solve it. Ch 121 b each student selects a more extensive research project and uses atomistic simulations to solve it.
Instructor: Goddard
Instructor: Goddard
2019-20
Ch 120 ab. Nature of the Chemical Bond.
Ch 120 a: 9 units (3-0-6), third term; Ch 120 b: (1-1-7), first term; , 2019-20.
Prerequisites: general exposure to quantum mechanics (e.g., Ch 21 a).
Modern ideas of chemical bonding, with an emphasis on qualitative concepts useful for predictions of structures, energetics, excited states, and properties. Part a: The quantum mechanical basis for understanding bonding, structures, energetics, and properties of materials (polymers, ceramics, metals alloys, semiconductors, and surfaces), including transition metal and organometallic systems with a focus on chemical reactivity. The emphasis is on explaining chemical, mechanical, electrical, and thermal properties of materials in terms of atomistic concepts. Part b: The student does an individual research project using modern quantum chemistry computer programs to calculate wavefunctions, structures, and properties of real molecules.
Instructor: Goddard
Instructor: Goddard
Ch 121 ab. Atomic-Level Simulations of Materials and Molecules.
Ch 121 a: 9 units (3-0-6) second term; Ch 121 b (1-1-7) third term; , 2019-20.
Prerequisites: Ch 21 a or Ch 125 a.
Application of Atomistic-based methods [Quantum Mechanics (QM) and Molecular Dynamics (MD)] for predicting the structures and properties of molecules and solids and simulating the dynamical properties. This course emphasizes hands-on use of modern commercial software (such as Jaguar for QM, VASP for periodic QM, and LAMMPS for MD) for practical applications and is aimed at experimentalists and theorists interested in understanding structures, properties, and dynamics in such areas as biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, co-polymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); organo-metallics, and catalysis (heterogeneous, homogeneous, and electrocatalysis). Ch121a covers the basic methods with hands-on applications to systems of interest using modern software. The homework for the first 5 weeks emphasizes computer based solutions. For the second 5 weeks of the homework each student proposes a short research project and uses atomistic simulations to solve it. Ch121b each student selects a more extensive research project and uses atomistic simulations to solve it.
Instructor: Goddard
Instructor: Goddard