| LDR | | 02312nmm uu200409 4500 |
| 001 | | 000000333188 |
| 005 | | 20240805172349 |
| 008 | | 181129s2018 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438324381 |
| 035 | |
▼a (MiAaPQ)AAI10813954 |
| 035 | |
▼a (MiAaPQ)berkeley:17782 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 082 | 0 |
▼a 542 |
| 100 | 1 |
▼a Albaugh, Alex Todd. |
| 245 | 10 |
▼a Improved Methods for Polarizable Classical Molecular Dynamics Simulations. |
| 260 | |
▼a [S.l.] :
▼b University of California, Berkeley.,
▼c 2018 |
| 260 | 1 |
▼a Ann Arbor :
▼b ProQuest Dissertations & Theses,
▼c 2018 |
| 300 | |
▼a 141 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B. |
| 500 | |
▼a Adviser: Teresa Head-Gordon. |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of California, Berkeley, 2018. |
| 520 | |
▼a Polarization is the ability of a molecule's electron density to respond to and influence its environment and is the leading order many-body interaction for advanced electrostatics used in classical molecular simulation. It has proven to be an im |
| 520 | |
▼a The main drawback of including polarization in molecular simulation, however, is the computational expense of calculating explicit polarization interactions. The most common approach is to approximate the polarization solution using an iterative |
| 520 | |
▼a The focus of this dissertation is the reduction of the computational cost of polarizable classical molecular simulations while maintaining the high level of accuracy associated with these simulations. I present several new methods that combine t |
| 520 | |
▼a In summary, the developments presented in this dissertation are methods and theories that significantly reduce the cost of classical polarizable molecular dynamics without sacrificing accuracy. This work represents an important step in moving th |
| 590 | |
▼a School code: 0028. |
| 650 | 4 |
▼a Computational chemistry. |
| 690 | |
▼a 0219 |
| 710 | 20 |
▼a University of California, Berkeley.
▼b Chemical Engineering. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 80-01B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0028 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T14998097
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자 |